PBE1PBE/6-311G(3d,3p) optimized structure.
C
C,1,B1
O,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,2,B9,1,A8,6,D7,0
H,4,B10,3,A9,2,D8,0
H,4,B11,3,A10,2,D9,0
H,5,B12,4,A11,3,D10,0
H,5,B13,4,A12,3,D11,0
C,6,B14,1,A13,2,D12,0
H,15,B15,6,A14,1,D13,0
H,15,B16,6,A15,1,D14,0
H,15,B17,6,A16,1,D15,0
Variables:
B1=1.5153629
B2=1.4095367
B3=1.4095367
B4=1.5153629
B5=1.45100404
B6=1.09379648
B7=1.10607146
B8=1.09970052
B9=1.09083311
B10=1.09970052
B11=1.09083311
B12=1.09379648
B13=1.10607146
B14=1.44322151
B15=1.09199246
B16=1.09199246
B17=1.10473157
A1=111.32760793
A2=110.56212014
A3=111.32760793
A4=109.90395339
A5=109.06230083
A6=111.38121241
A7=109.38628643
A8=110.71422514
A9=109.89914096
A10=106.71120313
A11=109.62428022
A12=109.05160346
A13=111.80934031
A14=109.85329554
A15=109.85329554
A16=112.86615891
D1=-58.16239497
D2=58.16239497
D3=57.60785683
D4=-176.76921518
D5=64.39996137
D6=-64.04294352
D7=176.14100819
D8=-63.18971028
D9=179.07135676
D10=-177.46675673
D11=64.75221288
D12=178.68977791
D13=-177.55230055
D14=-58.8052441
D15=61.82122768
mPW1PW91/6-311G(3d,3p) optimized structure.
C
C,1,B1
O,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,2,B9,1,A8,6,D7,0
H,4,B10,3,A9,2,D8,0
H,4,B11,3,A10,2,D9,0
H,5,B12,4,A11,3,D10,0
H,5,B13,4,A12,3,D11,0
C,6,B14,1,A13,2,D12,0
H,15,B15,6,A14,1,D13,0
H,15,B16,6,A15,1,D14,0
H,15,B17,6,A16,1,D15,0
Variables:
B1=1.5157102
B2=1.41021389
B3=1.41021389
B4=1.5157102
B5=1.45173209
B6=1.09224096
B7=1.10423271
B8=1.09794993
B9=1.08929279
B10=1.09794993
B11=1.08929279
B12=1.09224096
B13=1.10423271
B14=1.44400498
B15=1.09046923
B16=1.09046923
B17=1.10296763
A1=111.3182674
A2=110.67107457
A3=111.3182674
A4=109.88513002
A5=109.04582064
A6=111.4407928
A7=109.42702217
A8=110.72650793
A9=109.89748187
A10=106.67832597
A11=109.59472019
A12=109.06798566
A13=111.90716496
A14=109.83486348
A15=109.83486348
A16=112.9302019
D1=-58.10294589
D2=58.10294589
D3=57.49829402
D4=-176.68664309
D5=64.47172402
D6=-64.1718368
D7=175.99229161
D8=-63.29322663
D9=179.00060708
D10=-177.30691278
D11=64.93427809
D12=178.44711096
D13=-177.38926768
D14=-58.69731475
D15=61.95670879