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

CH2CH-CCCCCN  rc with
        MP2/6-311+G(d,p) angles

0 1
 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 H,2,B4,1,A3,4,D2,0
 C,2,B5,1,A4,4,D3,0
 C,6,B6,2,A5,4,D4,0
 C,7,B7,6,A6,4,D5,0
 C,8,B8,7,A7,4,D6,0
 C,9,B9,8,A8,4,D7,0
 N,10,B10,9,A9,4,D8,0
      Variables:
 B1=1.3340
 B2=1.0817
 B3=1.0812
 B4=1.0853
 B5=1.4206
 B6=1.2144
 B7=1.3594
 B8=1.2145
 B9=1.3680
 B10=1.1622
 A1=121.33918977
 A2=120.39455462
 A3=120.15224135
 A4=123.20174775
 A5=176.61733107
 A6=177.05378989
 A7=177.35033291
 A8=177.46180569
 A9=179.66988098
 D1=180.
 D2=0.
 D3=180.
 D4=180.
 D5=0.
 D6=180.
 D7=0.
 D8=180.
Angles are exaggerated

 
 
  CH2CHCCCCCN_zm.html
  Last modified: 1 Nov 2007