trans N-Methylformamide

 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
 H,6,B6,1,A5,3,D4,0
 H,6,B7,1,A6,3,D5,0
 H,6,B8,1,A7,3,D6,0


 



 MP2/aug-cc-pVTZ
  HF/6-311++G(3df,3pd)







 B1=1.00547382
 B2=1.3574316
 B3=1.22128128
 B4=1.10019662
 B5=1.44848296
 B6=1.08883467
 B7=1.08640254
 B8=1.08883467
 A1=117.46098039
 A2=125.24146014
 A3=112.06412379
 A4=122.65817658
 A5=111.01582204
 A6=107.34728798
 A7=111.01582204
 D1=180.
 D2=180.
 D3=0.
 D4=-119.1067662
 D5=0.
 D6=119.1067662		  B1=0.99032349
 B2=1.34290462
 B3=1.18927715
 B4=1.09141951
 B5=1.44512996
 B6=1.08257572
 B7=1.07673978
 B8=1.08257572
 A1=117.28159169
 A2=125.82697596
 A3=112.32441278
 A4=123.81517052
 A5=110.85993469
 A6=108.4598309
 A7=110.85993469
 D1=180.
 D2=180.
 D3=0.
 D4=-119.48610994
 D5=0.
 D6=119.48610994


 



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


 



cis N-Methylformamide
 
 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
 H,6,B6,1,A5,3,D4,0
 H,6,B7,1,A6,3,D5,0
 H,6,B8,1,A7,3,D6,0



 



 MP2/aug-cc-pVTZ  HF/6-311++G(3df,3pd)







 B1=1.0072164
 B2=1.35499316
 B3=1.22087158
 B4=1.10240788
 B5=1.45123785
 B6=1.08922169
 B7=1.08600714
 B8=1.08922169
 A1=116.35224883
 A2=125.13540175
 A3=112.26668296
 A4=123.42180456
 A5=111.53462946
 A6=108.58447386
 A7=111.53462946
 D1=0.
 D2=180.
 D3=180.
 D4=61.0758023
 D5=180.
 D6=-61.0758023
  B1=0.99227991
 B2=1.34255362
 B3=1.18877331
 B4=1.09300988
 B5=1.44471169
 B6=1.0828986
 B7=1.07923226
 B8=1.0828986
 A1=116.34749752
 A2=125.14938162
 A3=112.9947198
 A4=124.02599404
 A5=111.77553511
 A6=108.602351
 A7=111.77553511
 D1=0.
 D2=180.
 D3=180.
 D4=61.10547621
 D5=180.
 D6=-61.10547621







 
NMFA_zm.html

 
Last modified: 24 May 2015