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C=O Bond Length
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Calibration of the ropt = MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium C=O bond lengths.
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Figure 1. ropt versus re PDF
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Linear regression: ~ re (Å) = 1.06234 × ropt - 0.082396, RSD = 0.0020 Å |
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Table 1. C=O Bond Lengths (Å). ropt
= MP2/aug-cc-pVTZ(G03) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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HCO+ |
1.105581 |
1.1193 |
1.1067 |
0.0011 |
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CO |
1.128323 |
1.1389 |
1.1275 |
0.0008 |
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OCS |
1.1572 |
1.1688 |
1.1592 |
0.0020 |
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CO2 |
1.160 |
1.1702 |
1.1608 |
0.001 |
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H2C=C=O |
1.161 |
1.1681 |
1.1585 |
0.0025 |
[1] |
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O=CFCl |
1.1730 |
1.1813 |
1.1725 |
0.0005 |
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O=CF2 |
1.170 |
1.1778 |
1.1689 |
0.001 |
[2] |
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O=CCl2 |
1.1756 |
1.1850 |
1.1765 |
0.0009 |
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O=CHCl |
1.1820 |
1.1900 |
1.1818 |
0.0002 |
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HC(=O)OH |
1.201 |
1.2053 |
1.1980 |
0.003 |
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O=CH2 |
1.2031 |
1.2131 |
1.2064 |
0.0033 |
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AVG |
0.0015 |
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RMS |
0.0018 |
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[1] J.L.Duncan and B.Munro, J.Mol.Struct. 161,311(1987). |
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[2] M.Nakata, K.Kohata, T.Fukuyama, K.Kuchitsu, and C.J.Wilkins, J.Mol.Struct. 68,271(1980). |
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References not given above are given on the following pages: |
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HCO+ |
CO |
OCS |
CO2 |
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O=CFCl |
O=CCl2 |
O=CHCl |
HC(=O)OH |
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O=CH2 |
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Table of Contents |
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Lille_COdouble.html |
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Last
Modified 17 Oct 2006 |
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