N-acetylglycine AGII
HF/6-311+G(d,p) opt structure
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,3,A2,2,D1,0
C,1,B4,3,A3,2,D2,0
N,5,B5,1,A4,3,D3,0
C,6,B6,5,A5,1,D4,0
C,7,B7,6,A6,5,D5,0
O,5,B8,1,A7,6,D6,0
H,6,B9,5,A8,1,D7,0
O,8,B10,7,A9,6,D8,0
O,8,B11,7,A10,6,D9,0
H,12,B12,8,A11,7,D10,0
H,7,B13,6,A12,5,D11,0
H,7,B14,6,A13,5,D12,0
Variables:
B1=1.08450513
B2=1.08223109
B3=1.08313747
B4=1.50675118
B5=1.34784037
B6=1.4518713
B7=1.52728567
B8=1.20508566
B9=0.99187652
B10=1.17981964
B11=1.31785608
B12=0.95151398
B13=1.08421209
B14=1.07849264
A1=108.01413742
A2=109.74023811
A3=108.62586781
A4=117.03974778
A5=122.58496697
A6=113.90385528
A7=121.70560776
A8=119.29984557
A9=121.77278663
A10=116.13278965
A11=112.26175265
A12=109.20395938
A13=108.57556255
D1=118.85070755
D2=-116.96662424
D3=-131.79333046
D4=-173.49576794
D5=-79.39846213
D6=-179.54057291
D7=4.14681612
D8=-119.64810655
D9=61.47564588
D10=-0.19427205
D11=42.56277653
D12=161.17999358
N-acetylglycine AGII
MP2/6-311++G(d,p) opt structure
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,3,A2,2,D1,0
C,1,B4,3,A3,2,D2,0
N,5,B5,1,A4,3,D3,0
C,6,B6,5,A5,1,D4,0
C,7,B7,6,A6,5,D5,0
O,5,B8,1,A7,6,D6,0
H,6,B9,5,A8,1,D7,0
O,8,B10,7,A9,6,D8,0
O,8,B11,7,A10,6,D9,0
H,12,B12,8,A11,7,D10,0
H,7,B13,6,A12,5,D11,0
H,7,B14,6,A13,5,D12,0
Variables:
B1=1.09265555
B2=1.09172355
B3=1.0918555
B4=1.50868324
B5=1.35859997
B6=1.45812881
B7=1.53348455
B8=1.23582427
B9=1.0083447
B10=1.20875874
B11=1.34101139
B12=0.98104613
B13=1.09589209
B14=1.08925658
A1=107.94749904
A2=109.61680614
A3=108.65840823
A4=116.81161383
A5=121.57747339
A6=113.21536753
A7=122.08960057
A8=119.46624448
A9=122.26958567
A10=115.20296205
A11=108.85336222
A12=108.73733165
A13=108.5314556
D1=118.90270465
D2=-117.08368047
D3=-125.99298378
D4=-173.28842399
D5=-77.89850349
D6=-179.46398901
D7=3.22451749
D8=-119.39810499
D9=61.73399608
D10=-2.0926992
D11=43.75206066
D12=162.65485165