N-Acetyl-L-Serinamide

 C
 C,1,B1
 O,2,B2,1,A1
 N,1,B3,2,A2,3,D1,0
 C,4,B4,1,A3,2,D2,0
 O,5,B5,4,A4,1,D3,0
 N,2,B6,1,A5,4,D4,0
 H,4,B7,1,A6,2,D5,0
 H,7,B8,2,A7,1,D6,0
 H,1,B9,4,A8,5,D7,0
 C,1,B10,4,A9,5,D8,0
 H,11,B11,1,A10,4,D9,0
 H,11,B12,1,A11,4,D10,0
 O,11,B13,1,A12,4,D11,0
 H,14,B14,11,A13,1,D12,0
 C,5,B15,4,A14,1,D13,0
 H,16,B16,5,A15,4,D14,0
 H,16,B17,5,A16,4,D15,0
 H,16,B18,5,A17,4,D16,0
 H,7,B19,2,A18,1,D17,0


 



MP2/6-311++G(d,p)
B3P86/6-31G(3d,3p)



 
 



   B1=1.53700700
   B2=1.23094904
   B3=1.45494450
   B4=1.36016057
   B5=1.23410026
   B6=1.35604977
   B7=1.01217597
   B8=1.01038904
   B9=1.09624046
   B10=1.52474826
   B11=1.09273982
   B12=1.09593950
   B13=1.41941650
   B14=0.96815325
   B15=1.51206227
   B16=1.09210183
   B17=1.09198992
   B18=1.09268770
   B19=1.01566799
   A1=121.64154426
   A2=110.12381743
   A3=122.33089385
   A4=121.96174092
   A5=114.16700123
   A6=116.40339598
   A7=117.33441629
   A8=107.96143086
   A9=108.59728563
   A10=109.23179973
   A11=109.23884537
   A12=110.98505070
   A13=104.15641750
   A14=115.91264423
   A15=108.66214299
   A16=113.01057865
   A17=108.29178141
   A18=118.15034290
   D1=-104.29746589
   D2=-82.29495649
   D3=1.68276908
   D4=76.36618679
   D5=93.50631741
   D6=-169.61794072
   D7=36.91538841
   D8=156.39480802
   D9=-63.28087264
   D10=177.59995233
   D11=54.24738769
   D12=65.42962603
   D13=-177.51650475
   D14=-125.43979053
   D15=-3.54961217
   D16=117.61357502
   D17=-14.28329760
 B1=1.53801764
 B2=1.2262553
 B3=1.45152093
 B4=1.34981117
 B5=1.23016045
 B6=1.34416208
 B7=1.01095012
 B8=1.00833727
 B9=1.09535792
 B10=1.52182306
 B11=1.09313259
 B12=1.09607257
 B13=1.40921344
 B14=0.9714717
 B15=1.50646129
 B16=1.09142335
 B17=1.09119483
 B18=1.09184283
 B19=1.01823098
 A1=121.6726094
 A2=110.53535748
 A3=122.92870336
 A4=122.00503376
 A5=114.25445451
 A6=115.59138507
 A7=118.01397007
 A8=107.87246514
 A9=108.61748465
 A10=109.55133541
 A11=109.14539529
 A12=110.77850591
 A13=104.19513293
 A14=116.41257002
 A15=108.86556344
 A16=113.45536944
 A17=108.51793373
 A18=118.57411811
 D1=-107.58329527
 D2=-80.43406932
 D3=1.35990068
 D4=72.49565573
 D5=93.34220701
 D6=-172.29114294
 D7=38.43256556
 D8=158.62848282
 D9=-62.36200615
 D10=179.14828881
 D11=55.77004206
 D12=64.53001
 D13=-177.94566864
 D14=-123.86922761
 D15=-1.80109328
 D16=119.57292333
 D17=-10.93453586



 




 




 
AcSerNH2_zm.html

 
Last modified: 4 Nov 2017