syn-N-tert-butylformamide



 




 N
 H,1,B1
 C,1,B2,2,A1
 O,3,B3,1,A2,2,D1,0
 H,3,B4,1,A3,4,D2,0
 C,1,B5,3,A4,4,D3,0
 C,6,B6,1,A5,3,D4,0
 H,7,B7,6,A6,1,D5,0
 H,7,B8,6,A7,1,D6,0
 H,7,B9,6,A8,1,D7,0
 C,6,B10,1,A9,3,D8,0
 H,11,B11,6,A10,1,D9,0
 H,11,B12,6,A11,1,D10,0
 H,11,B13,6,A12,1,D11,0
 C,6,B14,1,A13,3,D12,0
 H,15,B15,6,A14,1,D13,0
 H,15,B16,6,A15,1,D14,0
 H,15,B17,6,A16,1,D15,0


 




HF/6-311++G(3df,3pd)
 MP2/6-311++G(d,p)


 




 B1=0.99081864
 B2=1.34189524
 B3=1.19059234
 B4=1.09247175
 B5=1.47089472
 B6=1.52866859
 B7=1.08449613
 B8=1.08449613
 B9=1.08166865
 B10=1.53134976
 B11=1.07934696
 B12=1.08368483
 B13=1.08368018
 B14=1.53134976
 B15=1.08368483
 B16=1.07934696
 B17=1.08368018
 A1=115.77131072
 A2=126.61696309
 A3=111.96120981
 A4=126.93247335
 A5=106.22042313
 A6=111.0685835
 A7=111.0685835
 A8=110.15918575
 A9=110.2459857
 A10=110.95309911
 A11=109.92892624
 A12=110.55586043
 A13=110.2459857
 A14=109.92892624
 A15=110.95309911
 A16=110.55586043
 D1=180.
 D2=180.
 D3=0.
 D4=180.
 D5=-60.44943877
 D6=60.44943877
 D7=180.
 D8=-61.16716007
 D9=62.16321735
 D10=-177.76586237
 D11=-58.32517893
 D12=61.16716007
 D13=177.76586237
 D14=-62.16321735
 D15=58.32517893
  B1=1.01091396
 B2=1.36265689
 B3=1.22244533
 B4=1.10658696
 B5=1.47155683
 B6=1.52852097
 B7=1.09588013
 B8=1.09588013
 B9=1.09364402
 B10=1.53234562
 B11=1.09179258
 B12=1.09512928
 B13=1.09486423
 B14=1.53234562
 B15=1.09512928
 B16=1.09179258
 B17=1.09486423
 A1=116.15333737
 A2=125.89307411
 A3=111.6167303
 A4=125.65992115
 A5=106.47479076
 A6=110.79780268
 A7=110.79780268
 A8=109.83622688
 A9=109.85522279
 A10=110.62834861
 A11=109.69261405
 A12=110.14588997
 A13=109.85522279
 A14=109.69261405
 A15=110.62834861
 A16=110.14588997
 D1=180.
 D2=180.
 D3=0.
 D4=180.
 D5=-60.55700663
 D6=60.55700663
 D7=180.
 D8=-61.02161775
 D9=61.72675609
 D10=-178.15603003
 D11=-58.69151236
 D12=61.02161775
 D13=178.15603003
 D14=-61.72675609
 D15=58.69151236








              ---------------------------------------------------------------------------








anti-N-tert-butylformamide








 N
 H,1,B1
 C,1,B2,2,A1
 O,3,B3,1,A2,2,D1,0
 H,3,B4,1,A3,4,D2,0
 C,1,B5,3,A4,4,D3,0
 C,6,B6,1,A5,3,D4,0
 H,7,B7,6,A6,1,D5,0
 H,7,B8,6,A7,1,D6,0
 H,7,B9,6,A8,1,D7,0
 C,6,B10,1,A9,3,D8,0
 H,11,B11,6,A10,1,D9,0
 H,11,B12,6,A11,1,D10,0
 H,11,B13,6,A12,1,D11,0
 C,6,B14,1,A13,3,D12,0
 H,15,B15,6,A14,1,D13,0
 H,15,B16,6,A15,1,D14,0
 H,15,B17,6,A16,1,D15,D








HF/6-311++G(3df,3pd) MP2/6-311++G(d,p)








 B1=0.99081864
 B2=1.34189524
 B3=1.19059234
 B4=1.09247175
 B5=1.47089472
 B6=1.52866859
 B7=1.08449613
 B8=1.08449613
 B9=1.08166865
 B10=1.53134976
 B11=1.07934696
 B12=1.08368483
 B13=1.08368018
 B14=1.53134976
 B15=1.08368483
 B16=1.07934696
 B17=1.08368018
 A1=115.77131072
 A2=126.61696309
 A3=111.96120981
 A4=126.93247335
 A5=106.22042313
 A6=111.0685835
 A7=111.0685835
 A8=110.15918575
 A9=110.2459857
 A10=110.95309911
 A11=109.92892624
 A12=110.55586043
 A13=110.2459857
 A14=109.92892624
 A15=110.95309911
 A16=110.55586043
 D1=180.
 D2=180.
 D3=0.
 D4=180.
 D5=-60.44943877
 D6=60.44943877
 D7=180.
 D8=-61.16716007
 D9=62.16321735
 D10=-177.76586237
 D11=-58.32517893
 D12=61.16716007
 D13=177.76586237
 D14=-62.16321735
 D15=58.32517893
  B1=1.01316191
 B2=1.36214299
 B3=1.22283491
 B4=1.1036599
 B5=1.46977393
 B6=1.52857964
 B7=1.09533009
 B8=1.09533009
 B9=1.09371187
 B10=1.53340293
 B11=1.09400835
 B12=1.09518862
 B13=1.09423041
 B14=1.53340293
 B15=1.09518862
 B16=1.09400835
 B17=1.09423041
 A1=115.07491253
 A2=124.668743
 A3=113.09391719
 A4=125.99963983
 A5=106.50024509
 A6=110.62828966
 A7=110.62828966
 A8=110.02595028
 A9=110.26249493
 A10=111.23847662
 A11=110.16095463
 A12=110.19541722
 A13=110.26249493
 A14=110.16095463
 A15=111.23847662
 A16=110.19541722
 D1=0.
 D2=180.
 D3=180.
 D4=180.
 D5=-60.38397604
 D6=60.38397604
 D7=180.
 D8=-61.13069459
 D9=62.97053054
 D10=-177.28821661
 D11=-57.23199594
 D12=61.13069459
 D13=177.28821661
 D14=-62.97053054
 D15=57.23199594

















NtBF_zm.html




Last modified: 14 Jan 2018