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CCl Bond Length
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Calibration of the ropt =
MP2/6-311+G(3df,3pd) 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) = 1.00922 × ropt - 0.01189, RSD =
0.0024 Å |
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Table 1. CCl Bond Lengths
(Å). ropt = MP2/6-311+G(3df,3pd) |
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Molecule |
re |
ropt |
~ re |
|re - ~ re| |
Ref. |
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ClCN |
1.6290 |
1.6252 |
1.6282 |
0.0007 |
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HCCCl |
1.6353 |
1.6318 |
1.6349 |
0.0004 |
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S=CFCl |
1.7133 |
1.7129 |
1.7168 |
0.0035 |
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c-CHF=CHCl |
1.715 |
1.7076 |
1.7115 |
0.0035 |
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H2C=CCl2 |
1.721 |
1.7155 |
1.7194 |
0.0015 |
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S=CCl2 |
1.722 |
1.7232 |
1.7272 |
0.0052 |
[1] |
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O=CFCl |
1.7209 |
1.7180 |
1.7220 |
0.0011 |
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H2C=CHCl |
1.7263 |
1.7204 |
1.7244 |
0.0019 |
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O=CCl2 |
1.7381 |
1.7351 |
1.7392 |
0.0011 |
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CHCl3 |
1.7600 |
1.7574 |
1.7617 |
0.0017 |
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O=CHCl |
1.7650 |
1.7595 |
1.7638 |
0.0012 |
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CH2Cl2 |
1.766 |
1.7600 |
1.7644 |
0.0016 |
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CH3Cl |
1.7756 |
1.7712 |
1.7757 |
0.0001 |
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H3C-CH2Cl |
1.7888 |
1.7824 |
1.7870 |
0.0018 |
[2] |
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AVG |
0.0018 |
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RMS |
0.0023 |
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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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c-CHF=CHCl |
O=CFCl |
H2C=CHCl |
CHCl3 |
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Table of Contents |
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Lille_CCl_bigpop.html |
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Last
Modified 14 Nov 2008 |
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