N-acetylglycine AGI
HF/6-311+G(d,p) opt structure
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,1,B4,4,A3,2,D2,0
N,5,B5,1,A4,4,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=1.08357782
B2=1.08357782
B3=1.08344693
B4=1.51115793
B5=1.3512213
B6=1.43624278
B7=1.50499771
B8=1.19815242
B9=0.99308588
B10=1.18371263
B11=1.32155689
B12=0.94615726
B13=1.08485211
B14=1.08485211
A1=107.88198679
A2=109.37091515
A3=113.30911021
A4=116.17801728
A5=121.16213007
A6=109.78438123
A7=121.90327499
A8=121.23258244
A9=125.1375208
A10=111.55200256
A11=109.26778867
A12=111.71965796
A13=111.71965796
D1=-118.87293954
D2=121.02744304
D3=0.
D4=180.
D5=180.
D6=180.
D7=0.
D8=0.
D9=180.
D10=180.
D11=-59.6650397
D12=59.6650397
N-acetylglycine AGI
MP2/6-311++G(d,p) opt structure
0 1
C
H,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
C,1,B4,4,A3,2,D2,0
N,5,B5,1,A4,4,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=1.09221635
B2=1.09221635
B3=1.09226707
B4=1.51472009
B5=1.36566043
B6=1.44128002
B7=1.50908948
B8=1.22657756
B9=1.0099856
B10=1.21153685
B11=1.34843812
B12=0.9685846
B13=1.09577641
B14=1.09577641
A1=107.90981297
A2=109.36164511
A3=113.13745442
A4=115.58998331
A5=120.14751843
A6=109.29990359
A7=122.77760804
A8=121.95827474
A9=125.16032278
A10=110.92951285
A11=106.42077981
A12=111.47689448
A13=111.47689448
D1=-118.87272416
D2=121.01602023
D3=0.
D4=180.
D5=180.
D6=180.
D7=0.
D8=0.
D9=180.
D10=180.
D11=-59.4810918
D12=59.4810918