Phthalazine, B3P86/6-31G(3d,3p) opt structure.
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,6,D6,0
C,3,B9,2,A8,1,D7,0
C,4,B10,3,A9,2,D8,0
H,5,B11,4,A10,3,D9,0
H,6,B12,5,A11,4,D10,0
H,11,B13,4,A12,3,D11,0
N,11,B14,4,A13,3,D12,0
N,10,B15,3,A14,2,D13,0
Variables:
B1=1.37386739
B2=1.40973494
B3=1.41115357
B4=1.40973494
B5=1.37386739
B6=2.17568856
B7=1.08476678
B8=1.08539671
B9=1.41744998
B10=1.41744998
B11=1.08539671
B12=1.08476678
B13=1.08850797
B14=1.30892345
B15=1.30892345
A1=119.52664164
A2=119.80414356
A3=119.80414356
A4=119.52664164
A5=98.68512329
A6=120.0167463
A7=120.92631505
A8=124.38042836
A9=115.81542807
A10=119.5470433
A11=120.0167463
A12=119.9292957
A13=124.6924211
A14=124.6924211
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=180.
D12=0.
D13=180.
