Sarcosine IIa Structure Parameters: MP2/6-311++G(d,p), mPW1PW91/6-311+G(d,p), and PBE1PBE/6-311+G(d,p)
N
C,1,B1
C,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,3,B5,1,A4,2,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,1,A6,2,D5,0
H,3,B8,1,A7,2,D6,0
C,2,B9,1,A8,3,D7,0
O,10,B10,2,A9,1,D8,0
O,10,B11,2,A10,1,D9,0
H,12,B12,10,A11,2,D10,0
MP2/6-311++G(d,p)
mPW1PW91/6-311+G(d,p)
PBE1PBE/6-311+G(d,p)
B1=1.46106273
B2=1.46685852
B3=1.01369665
B4=1.09482569
B5=1.09190301
B6=1.09730975
B7=1.09877256
B8=1.09375677
B9=1.53339682
B10=1.2068958
B11=1.34390438
B12=0.98186931
A1=112.68056396
A2=110.28899132
A3=109.6205132
A4=109.45944736
A5=113.89385906
A6=112.71185691
A7=108.92706473
A8=110.43127164
A9=123.26118582
A10=113.11192178
A11=103.74228792
D1=-123.55522713
D2=154.41728389
D3=179.6390984
D4=33.28432156
D5=-58.62273143
D6=61.56252188
D7=-88.57281933
D8=161.99384355
D9=-19.93409674
D10=3.38535545
B1=1.45381034
B2=1.45753575
B3=1.00969524
B4=1.09296158
B5=1.09053504
B6=1.09542
B7=1.09804051
B8=1.09224462
B9=1.52922414
B10=1.19779646
B11=1.33220539
B12=0.98159579
A1=114.35525083
A2=111.17939416
A3=109.90265318
A4=109.53188238
A5=113.98163357
A6=113.12676701
A7=109.5582814
A8=111.18240292
A9=123.20470187
A10=113.11984055
A11=104.57650544
D1=-126.24648825
D2=149.81806282
D3=179.18875633
D4=29.55611627
D5=-59.25265595
D6=61.30914693
D7=-92.93366328
D8=165.94335651
D9=-15.63724565
D10=2.36497372
B1=1.45322038
B2=1.45688
B3=1.01074212
B4=1.09435859
B5=1.09187516
B6=1.09699557
B7=1.09946203
B8=1.09376806
B9=1.52874582
B10=1.19847447
B11=1.33200466
B12=0.98298249
A1=114.18657771
A2=111.18360741
A3=109.93589728
A4=109.58382976
A5=113.99852256
A6=113.12639975
A7=109.53104479
A8=111.12450231
A9=123.20230618
A10=113.09395652
A11=104.47860145
D1=-126.12503302
D2=150.42342709
D3=179.31836782
D4=30.10890177
D5=-59.06034737
D6=61.4448909
D7=-92.33857117
D8=165.87400316
D9=-15.70853225
D10=2.2410559
sarcosine_IIa_zm.html
Last modified: 30 Nov 2012