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C-C Bond Length
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Calibration of the ropt
= MP2/aug-cc-pVTZ(G03) model for calculation of approximate equilibrium C-C bond lengths.
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Figure 1. ropt versus re (or rmrho) bond lengths PDF |
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Linear regression: ~ re (Å) = 0.95547 × ropt + 0.065676, RSD = 0.0012 Å |
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Table 1. C-C 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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NC-CP |
1.3759 |
1.3718 |
1.3764 |
0.0005 |
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HCC-CN |
1.3764 |
1.3722 |
1.3768 |
0.0004 |
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NC-CN |
1.3839 |
1.3778 |
1.3821 |
0.0018 |
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H2C=CHCN |
1.429 |
1.4290 |
1.4310 |
0.002 |
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H2C=C(CN)2 |
1.437 |
1.4338 |
1.4357 |
0.001 |
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CH3CN |
1.457 |
1.4570 |
1.4578 |
0.001 |
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HCC-CH3 |
1.458 |
1.4584 |
1.4592 |
0.001 |
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CH2(CN)2 |
1.464 |
1.4628 |
1.4634 |
0.001 |
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H2C=CH-CH3 |
1.4957 |
1.4952 |
1.4943 |
0.0014 |
[1] |
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H3C-CH2Cl |
1.5096 |
1.5112 |
1.5096 |
0.0000 |
[1] |
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H3C-CH2-CH3 |
1.5209 |
1.5236 |
1.5214 |
0.0006 |
[1] |
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H3C-CH3 |
1.522 |
1.5238 |
1.5216 |
0.0004 |
[2] |
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AVG |
0.0009 |
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RMS |
0.0011 |
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[1] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
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[2] M.D.Harmony, J.Chem.Phys. 93,7522(1990). |
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References not given above are given on the following pages: |
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NCCP |
HCCCN |
NCCN |
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H2C=CHCN |
H2C=C(CN2) |
CH3CN
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HCCCH3 |
CH2(CN2) |
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Table of Contents |
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Lille_CCsingle.html |
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Last
Modified 18 Oct 2006 |
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