# B3PW91/6-311+G(df,pd) prop scf=tight

trans-CH2CHNCO

0 1
 C
 C,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 O,4,B4,3,A3,1,D2,0
 H,1,B5,2,A4,3,D3,0
 H,1,B6,2,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0





B3LYP/6-311+G(3df,3pd) MP2/6-311+G(3df,3pd)


 B1=1.32744538
 B2=1.38972125
 B3=1.20152822
 B4=1.1677599
 B5=1.07896234
 B6=1.08024554
 B7=1.08355384
 A1=122.69894218
 A2=139.76547481
 A3=173.78441974
 A4=119.8907248
 A5=121.66054787
 A6=121.54113505
 D1=180.
 D2=180.
 D3=180.
 D4=0.
 D5=180.
  B1=1.3327994
 B2=1.39237194
 B3=1.21184481
 B4=1.17447156
 B5=1.07816216
 B6=1.0792505
 B7=1.08251561
 A1=121.74552729
 A2=137.32586598
 A3=172.88310455
 A4=119.48071541
 A5=121.16370889
 A6=121.93289366
 D1=180.
 D2=180.
 D3=180.
 D4=0.
 D5=180.


 



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







# B3PW91/6-311+G(df,pd) prop scf=tight
 
cis-CH3CH2NCO
 
0 1
 C
 C,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 O,4,B4,3,A3,1,D2,0
 H,1,B5,2,A4,3,D3,0
 H,1,B6,2,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0







B3LYP/6-311+G(3df,3pd) MP2/6-311+G(3df,3pd)


 B1=1.32924089
 B2=1.38864767
 B3=1.2001951
 B4=1.16770035
 B5=1.07941132
 B6=1.08104138
 B7=1.08087326
 A1=125.74215463
 A2=142.43094086
 A3=173.73035937
 A4=119.64769574
 A5=122.36093349
 A6=121.36890812
 D1=0.
 D2=180.
 D3=180.
 D4=0.
 D5=180.
  B1=1.33490417
 B2=1.39284486
 B3=1.21134548
 B4=1.17428012
 B5=1.0784603
 B6=1.0804127
 B7=1.07985942
 A1=125.06296416
 A2=138.26642995
 A3=172.92020639
 A4=119.2829445
 A5=121.76492466
 A6=121.72630213
 D1=0.
 D2=180.
 D3=180.
 D4=0.
 D5=180.







 
CH2CHNCO_zm.html

 
Last modified: 25 Feb 2014