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CCl Bond Length
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Calibration of the ropt
= MP2/6-311+G(2d,p) model for calculation of approximate equilibrium CCl bond lengths. |
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Figure 1. ropt versus re (or rmrho) PDF
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Linear regression: ~ re (Å) = 0.99534 × ropt - 0.008769, RSD = 0.0029 Å |
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Table 1. CCl Bond Lengths (Å). ropt
= MP2/6-311+G(2d,p) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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ClCN |
1.6290 |
1.6447 |
1.6283 |
0.0007 |
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HCCCl |
1.6353 |
1.6529 |
1.6362 |
0.0009 |
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S=CFCl |
1.7133 |
1.7318 |
1.7149 |
0.0016 |
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H2C=CCl2 |
1.721 |
1.7327 |
1.7158 |
0.0052 |
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S=CCl2 |
1.722 |
1.7429 |
1.7260 |
0.0040 |
[1] |
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O=CCl2 |
1.7381 |
1.7541 |
1.7371 |
0.0010 |
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CH2Cl2 |
1.7636 |
1.7787 |
1.7616 |
0.0020 |
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O=CHCl |
1.7650 |
1.7857 |
1.7686 |
0.0036 |
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CH3Cl |
1.7760 |
1.7934 |
1.7762 |
0.0002 |
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H3C-CH2Cl |
1.7888 |
1.8042 |
1.7870 |
0.0017 |
[2] |
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AVG |
0.0021 |
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RMS |
0.0026 |
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[1] M.Nakata, T.Fukuyama, and K.Kuchitsu, J.Mol.Struct. 81,121(1982). |
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[2] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
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References not given above are given on the following pages: |
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ClCN |
HCCCl |
S=CFCl |
H2C=CCl2 |
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O=CCl2 |
CH2Cl2 |
O=CHCl |
CH3Cl |
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Table of Contents |
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Lille_CCl_P.html |
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Last
Modified 26 Nov 2006 |
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