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c-C3H-CN MP2/6-311+G(3df,3pd) opt structure.
Approximate re bond lengths are given
in parentheses.
C
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
N,4,B4,2,A3,1,D2,0
H,3,B5,1,A4,2,D3,0
Variables:
B1=1.43052957
B2=1.41770283
B3=1.40153536 (1.4052)
B4=1.17282674 (1.1584)
B5=1.07640411
A1=55.80426679
A2=148.24232164
A3=179.89907506
A4=148.97553655
D1=180.
D2=0.
D3=180. |
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c-C3H-CN MP2/aug-cc-pVTZ opt structure.
Approximate re bond lengths are given
in parentheses.
C
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
N,4,B4,2,A3,1,D2,0
H,3,B5,1,A4,2,D3,0
Variables:
B1=1.43154598
B2=1.41918098
B3=1.40233807 (1.4056)
B4=1.17405108 (1.1583)
B5=1.07657528
A1=55.8108544
A2=148.20730294
A3=179.92945963
A4=148.95827903
D1=180.
D2=0.
D3=180. |
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c-C3H-CCCN MP2/6-311+G(3df,3pd) opt structure.
Approximate re bond lengths are given
in parentheses.
C
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,4,B4,3,A3,1,D2,0
H,3,B5,1,A4,2,D3,0
C,5,B6,3,A5,1,D4,0
N,7,B7,3,A6,1,D5,0
Variables:
B1=1.43735575
B2=1.41279105
B3=1.38754168 (1.3919)
B4=1.22302964 (1.2112)
B5=1.07709143
B6=1.36622228 (1.3716)
B7=1.17745149 (1.1616)
A1=55.99202536
A2=148.09634724
A3=166.34051137
A4=148.98893395
A5=170.40896549
A6=172.756471
D1=180.
D2=180.
D3=180.
D4=180.
D5=180. |
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c-C3H-CCCN MP2/aug-cc-pVTZ opt structure.
Approximate re bond lengths are given
in parentheses.
C
C,1,B1
C,1,B2,2,A1
C,2,B3,1,A2,3,D1,0
C,4,B4,3,A3,1,D2,0
H,3,B5,1,A4,2,D3,0
C,5,B6,3,A5,1,D4,0
N,7,B7,3,A6,1,D5,0
Variables:
B1=1.43815521
B2=1.41444729
B3=1.3882998 (1.3922)
B4=1.22413462 (1.2115)
B5=1.07727368
B6=1.3672348 (1.3720)
B7=1.17846544 (1.1614)
A1=55.99562511
A2=148.06503762
A3=166.34591403
A4=148.97831967
A5=170.38768692
A6=172.74810284
D1=180.
D2=180.
D3=180.
D4=180.
D5=180.
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c_HC3_CN_CCCN_zm.html |
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Last modified: 20 March 2011 |
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