Chlorobutatriene MP2/aug-cc-pVTZ opt structure. Approximate equilibrium bond lengths are given in parentheses. C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 C,5,B5,2,A4,1,D3,0 H,6,B6,5,A5,2,D4,0 Cl,6,B7,5,A6,7,D5,0 Variables: B1=1.08200433 B2=1.08193477 B3=1.32071391 (1.3171) B4=1.26904674 (1.2662) B5=1.31702956 (1.3135) B6=1.0802977 B7=1.73044071 (1.7272) A1=118.59412732 A2=120.60429469 A3=153.60148869 A4=163.74937009 A5=123.66653587 A6=122.45997473 D1=180. D2=180. D3=180. D4=180. D5=180. |
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CH2CCCHCl_zm.html | |||
Last modified: 29 Nov 2011 |
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