1,10-Phenanthroline B3P86/6-31G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
C,3,B5,2,A4,1,D3,0
C,4,B6,3,A5,2,D4,0
C,7,B7,4,A6,3,D5,0
C,6,B8,3,A7,2,D6,0
C,8,B9,7,A8,4,D7,0
H,10,B10,8,A9,7,D8,0
C,10,B11,8,A10,7,D9,0
C,12,B12,10,A11,8,D10,0
H,6,B13,3,A12,2,D11,0
H,1,B14,2,A13,3,D12,0
H,2,B15,1,A14,5,D13,0
H,5,B16,1,A15,2,D14,0
H,9,B17,6,A16,3,D15,0
H,12,B18,10,A17,8,D16,0
H,13,B19,12,A18,10,D17,0
N,13,B20,12,A19,10,D18,0
N,5,B21,1,A20,2,D19,0
Variables:
B1=1.37555858
B2=1.40885728
B3=1.42077255
B4=1.40699298
B5=1.43030912
B6=1.45299704
B7=1.42077255
B8=1.35796899
B9=1.40885728
B10=1.08674467
B11=1.37555858
B12=1.40699298
B13=1.0865794
B14=1.08485888
B15=1.08674467
B16=1.08924486
B17=1.0865794
B18=1.08485888
B19=1.08924486
B20=1.31901268
B21=1.31901268
A1=119.38925268
A2=117.66442655
A3=118.19519581
A4=122.00028641
A5=118.84148239
A6=118.84148239
A7=120.82323057
A8=117.66442655
A9=119.3990499
A10=119.38925268
A11=118.19519581
A12=118.45868288
A13=121.52162909
A14=121.21169742
A15=119.69331859
A16=120.71808654
A17=121.52162909
A18=119.69331859
A19=124.22073017
A20=124.22073017
D1=0.
D2=0.
D3=180.
D4=180.
D5=0.
D6=180.
D7=180.
D8=180.
D9=0.
D10=0.
D11=0.
D12=180.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=0.
D19=0.
1,10-Phenanthroline B3LYP/6-311G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
C,3,B5,2,A4,1,D3,0
C,4,B6,3,A5,2,D4,0
C,7,B7,4,A6,3,D5,0
C,6,B8,3,A7,2,D6,0
C,8,B9,7,A8,4,D7,0
H,10,B10,8,A9,7,D8,0
C,10,B11,8,A10,7,D9,0
C,12,B12,10,A11,8,D10,0
H,6,B13,3,A12,2,D11,0
H,1,B14,2,A13,3,D12,0
H,2,B15,1,A14,5,D13,0
H,5,B16,1,A15,2,D14,0
H,9,B17,6,A16,3,D15,0
H,12,B18,10,A17,8,D16,0
H,13,B19,12,A18,10,D17,0
N,13,B20,12,A19,10,D18,0
N,5,B21,1,A20,2,D19,0
Variables:
B1=1.37579899
B2=1.4104868
B3=1.42268857
B4=1.40814412
B5=1.43330746
B6=1.45786062
B7=1.42268857
B8=1.35737444
B9=1.4104868
B10=1.08524477
B11=1.37579899
B12=1.40814412
B13=1.08508553
B14=1.08356177
B15=1.08524477
B16=1.08757207
B17=1.08508553
B18=1.08356177
B19=1.08757207
B20=1.31973795
B21=1.31973795
A1=119.4476309
A2=117.64424802
A3=118.26748627
A4=122.07837045
A5=118.82127341
A6=118.82127341
A7=120.90134506
A8=117.64424802
A9=119.44553184
A10=119.4476309
A11=118.26748627
A12=118.48992834
A13=121.5319237
A14=121.10683726
A15=119.8356579
A16=120.6087266
A17=121.5319237
A18=119.8356579
A19=124.04600386
A20=124.04600386
D1=0.
D2=0.
D3=180.
D4=180.
D5=0.
D6=180.
D7=180.
D8=180.
D9=0.
D10=0.
D11=0.
D12=180.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=0.
D19=0.