《计算机在化学中的应用》作业.doc

1题 2题 醛酮3题 羧酸4题 羧酸衍生物5题 5个有机结构式 1个反应机理 6题 一个蒸馏装置7题 苯环分子上的立体结构图，并进行分子几何的优化计算 C(1)-C(2)1.4001.420C(1)-C(6)1.4001.420C(1)-H(7)1.1001.100C(2)-C(3)1.3961.420C(2)-H(8)1.1031.100C(3)-C(4)1.3961.420C(3)-H(9)1.1031.100C(4)-C(5)1.3961.420C(4)-H(10)1.1031.100C(5)-C(6)1.3961.420C(5)-H(11)1.1031.100C(6)-H(12)1.1031.100C(2)-C(1)-C(6)118.540120.000C(2)-C(1)-H(7)120.728120.000C(6)-C(1)-H(7)120.729120.000C(1)-C(2)-C(3)120.879120.000C(1)-C(2)-H(8)119.851120.000C(3)-C(2)-H(8)119.268120.000C(2)-C(3)-C(4)120.024120.000C(2)-C(3)-H(9)120.024120.000C(4)-C(3)-H(9)119.950120.000C(3)-C(4)-C(5)119.651120.000C(3)-C(4)-H(10)120.166120.000C(5)-C(4)-H(10)120.180120.000C(4)-C(5)-C(6)120.029120.000C(4)-C(5)-H(11)119.961120.000C(6)-C(5)-H(11)120.008120.000C(1)-C(6)-C(5)120.876120.000C(1)-C(6)-H(12)119.860120.000C(5)-C(6)-H(12)119.262120.0008题 画5个分子立体结构1个 C(1)-C(2)1.5231.523C(1)-H(4)1.1131.113C(1)-H(5)1.1131.113C(1)-H(6)1.1131.113C(2)-C(3)1.5231.523C(2)-H(7)1.1131.113C(2)-H(8)1.1131.113C(3)-H(9)1.1131.113C(3)-H(10)1.1131.113C(3)-H(11)1.1131.113C(2)-C(1)-H(4)110.000110.000C(2)-C(1)-H(5)110.000110.000C(2)-C(1)-H(6)110.000110.000H(4)-C(1)-H(5)109.000109.000H(4)-C(1)-H(6)109.000109.000H(5)-C(1)-H(6)108.812109.000C(1)-C(2)-C(3)109.500109.500C(1)-C(2)-H(7)109.410109.410C(1)-C(2)-H(8)109.410109.410C(3)-C(2)-H(7)109.410109.410C(3)-C(2)-H(8)109.410109.410H(7)-C(2)-H(8)109.687109.400C(2)-C(3)-H(9)110.000110.000C(2)-C(3)-H(10)110.000110.000C(2)-C(3)-H(11)110.000110.000H(9)-C(3)-H(10)109.000109.000H(9)-C(3)-H(11)109.000109.000H(10)-C(3)-H(11)108.812109.0002个 C(1)-C(2)1.4971.497C(1)-H(4)1.1131.113C(1)-H(5)1.1131.113C(1)-H(6)1.1131.113C(2)-C(3)1.3371.337C(2)-H(7)1.1001.100C(3)-H(8)1.1001.100C(3)-H(9)1.1001.100C(2)-C(1)-H(4)110.000110.000C(2)-C(1)-H(5)110.000110.000C(2)-C(1)-H(6)110.000110.000H(4)-C(1)-H(5)109.000109.000H(4)-C(1)-H(6)109.000109.000H(5)-C(1)-H(6)108.812109.000C(1)-C(2)-C(3)121.933122.000C(1)-C(2)-H(7)118.132118.200C(3)-C(2)-H(7)119.932120.000C(2)-C(3)-H(8)120.500120.500C(2)-C(3)-H(9)120.499120.500H(8)-C(3)-H(9)118.999119.0003个C(1)-C(2)1.5231.523C(1)-H(5)1.1131.113C(1)-H(6)1.1131.113C(1)-H(7)1.1131.113C(2)-C(3)1.5141.514C(2)-H(8)1.1131.113C(2)-H(9)1.1131.113C(3)-O(4)1.4211.421C(3)-H(10)1.1111.111C(3)-H(11)1.1111.111O(4)-H(12)0.9420.942C(2)-C(1)-H(5)110.000110.000C(2)-C(1)-H(6)110.000110.000C(2)-C(1)-H(7)110.000110.000H(5)-C(1)-H(6)109.000109.000H(5)-C(1)-H(7)109.000109.000H(6)-C(1)-H(7)108.812109.000C(1)-C(2)-C(3)109.500109.500C(1)-C(2)-H(8)109.410109.410C(1)-C(2)-H(9)109.410109.410C(3)-C(2)-H(8)109.410109.410C(3)-C(2)-H(9)109.410109.410H(8)-C(2)-H(9)109.687109.400C(2)-C(3)-O(4)107.400107.400C(2)-C(3)-H(10)109.410109.410C(2)-C(3)-H(11)109.410109.410O(4)-C(3)-H(10)106.700106.700O(4)-C(3)-H(11)106.700106.700H(10)-C(3)-H(11)116.783109.400C(3)-O(4)-H(12)106.900106.9004个O(9)-H(15)0.9720.972O(9)-Lp(16)0.6000.600O(9)-Lp(17)0.6000.600C(2)-C(1)-C(6)118.536120.000C(2)-C(1)-C(7)117.600117.600C(6)-C(1)-C(7)117.600117.600C(1)-C(2)-C(3)120.881120.000C(1)-C(2)-H(10)119.847120.000C(3)-C(2)-H(10)119.270120.000C(2)-C(3)-C(4)120.024120.000C(2)-C(3)-H(11)120.023120.000C(4)-C(3)-H(11)119.950120.000C(3)-C(4)-C(5)119.655120.000C(3)-C(4)-H(12)120.164120.000C(5)-C(4)-H(12)120.178120.000C(4)-C(5)-C(6)120.028120.000C(4)-C(5)-H(13)119.962120.000C(6)-C(5)-H(13)120.008120.000C(1)-C(6)-C(5)120.875120.000C(1)-C(6)-H(14)119.863120.000C(5)-C(6)-H(14)119.260120.000C(1)-C(7)-O(8)122.999123.000C(1)-C(7)-O(9)124.300124.300O(8)-C(7)-O(9)112.699122.000C(7)-O(9)-H(15)106.100106.100C(7)-O(9)-Lp(16)100.936105.160C(7)-O(9)-Lp(17)100.938105.160H(15)-O(9)-Lp(16)7.789101.000H(15)-O(9)-Lp(17)121.086101.000Lp(16)-O(9)-Lp(17)128.506131.0005个C(1)-C(2)1.5091.509C(1)-H(6)1.1131.113C(1)-H(7)1.1131.113C(1)-H(8)1.1131.113C(2)-O(3)1.2081.208C(2)-C(4)1.5091.509C(4)-Cl(5)1.7951.795C(4)-H(9)1.1081.108C(4)-H(10)1.1081.108C(2)-C(1)-H(6)109.470109.470C(2)-C(1)-H(7)109.470109.470C(2)-C(1)-H(8)109.470109.470H(6)-C(1)-H(7)109.000109.000H(6)-C(1)-H(8)109.000109.000H(7)-C(1)-H(8)110.413109.000C(1)-C(2)-O(3)121.965122.500C(1)-C(2)-C(4)116.067116.600O(3)-C(2)-C(4)121.965122.500C(2)-C(4)-Cl(5)109.800109.800C(2)-C(4)-H(9)108.800108.800C(2)-C(4)-H(10)108.800108.800Cl(5)-C(4)-H(9)106.900106.900Cl(5)-C(4)-H(10)106.900106.900H(9)-C(4)-H(10)115.535109.400