Sarcosine Ia 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=1.44597429
B2=1.46266365
B3=1.01558067
B4=1.09669433
B5=1.09226319
B6=1.09433744
B7=1.09418012
B8=1.09971075
B9=1.52341564
B10=1.21047897
B11=1.35577451
B12=0.96876501
A1=112.48735844
A2=108.945793
A3=110.00140915
A4=109.07476257
A5=109.65192127
A6=108.65593817
A7=113.87886133
A8=114.77445479
A9=125.1592902
A10=111.42103277
A11=106.22446176
D1=121.51648159
D2=171.90998059
D3=178.58345048
D4=54.71338781
D5=-64.02347496
D6=57.25229067
D7=-68.06151268
D8=-19.75136273
D9=162.25890429
D10=176.33192279
B1=1.43621233
B2=1.45382684
B3=1.01188434
B4=1.09607444
B5=1.09093256
B6=1.0933067
B7=1.09336309
B8=1.0988662
B9=1.51853866
B10=1.20169241
B11=1.34501195
B12=0.96562063
A1=114.03645865
A2=109.63304212
A3=110.18761434
A4=109.15117427
A5=110.12006787
A6=109.19783351
A7=114.20863529
A8=115.35308882
A9=125.25265837
A10=111.79633404
A11=107.25996347
D1=123.77003724
D2=168.95891497
D3=179.30187233
D4=52.59477767
D5=-63.58717332
D6=58.01954281
D7=-70.77224472
D8=-15.0584353
D9=166.82306565
D10=177.1154973
B1=1.43570645
B2=1.45321996
B3=1.01305049
B4=1.09749353
B5=1.09232064
B6=1.09489783
B7=1.09483165
B8=1.10038332
B9=1.51799582
B10=1.20241323
B11=1.34452084
B12=0.96654412
A1=113.87128779
A2=109.56352246
A3=110.23480626
A4=109.19131792
A5=110.11878032
A6=109.18118706
A7=114.20222339
A8=115.31694947
A9=125.2022384
A10=111.81047338
A11=107.14107534
D1=123.52213391
D2=169.29765185
D3=179.19765585
D4=52.94394673
D5=-63.70142458
D6=57.88023087
D7=-70.38117709
D8=-14.93060493
D9=166.92123837
D10=177.12510278
sarcosine_Ia_zm.html
Last modified: 30 Nov 2012