# B3PW91/6-311+G(df,pd) prop scf=tight

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.
 
 
  Phthalazine_zm.html
  Last modified: 20 April 2011