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C=C Bond Length
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Calibration of the ropt
= MP2/6-311+G(d,p) 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) = 0.93285 × ropt + 0.08089, RSD = 0.0014 Å. |
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Table 1. C=C Bond Lengths (Å). ropt
= MP2/6-311+G(d,p) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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H2C=C=CH2 |
1.308 |
1.3141 |
1.3067 |
0.0013 |
[1] |
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H2C=C=O |
1.31212 |
1.3217 |
1.3138 |
0.0017 |
[2] |
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H2C=CC |
1.3283 |
1.3375 |
1.3286 |
0.0003 |
[3] |
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H2C=CH2 |
1.3297 |
1.3391 |
1.3301 |
0.0004 |
[4] |
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H2C=CH-CH3 |
1.3330 |
1.3411 |
1.3319 |
0.0011 |
[5] |
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AVG |
0.0010 |
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RMS |
0.0011 |
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[1] Y.Ohshima, S.Yamamoto, M.Nakata, and K.Kuchitsu, J.Phys.Chem. 91,4696(1987). |
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[2] R.D.Brown, P.D.Godfrey, D.McNaughton, A.P.Pierlot, and W.H.Taylor, J.Mol.Spectrosc. 140,340(1990). |
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[3] C.A.Gottlieb, T.C.Killian, P.Thaddeus, P.Botschwina, J.Flügge, and M.Oswald, J.Chem.Phys. 98,4478(1993). |
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[4] R.J.Berry and M.D.Harmony, Struct.Chem. 1,49(1988). |
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[5] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
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Table of Contents |
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Lille_CdC_P.html |
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Last
Modified 27 Nov 2006 |
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