|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
C-C Bond Length
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calibration of the ropt
= MP2/6-311+G(d,p) model for calculation of approximate equilibrium C-C bond lengths.
|
|
|
|
|
|
|
|
|
|
|
|
|
Figure 1. ropt versus re (or rmrho) bond lengths PDF |
|
|
Linear regression: ~ re (Å) = 0.93958 × ropt + 0.08442, RSD = 0.0016 Å |
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
Table 1. C-C Bond Lengths (Å). ropt
= MP2/6-311+G(d,p) |
|
| |
|
|
|
|
|
|
|
|
Molecule |
re |
ropt
|
~ re |
|re - ~ re| |
Ref. |
|
| |
|
|
|
|
|
|
|
|
HCC-CN |
1.3764 |
1.3758 |
1.3771 |
0.0007 |
|
|
|
NC-CN |
1.3839 |
1.3808 |
1.3817 |
0.0022 |
|
|
|
CH3CN |
1.457 |
1.4627 |
1.4588 |
0.0018 |
|
|
|
HCC-CH3 |
1.458 |
1.4637 |
1.4597 |
0.0017 |
|
|
|
H2C=CH-CH3 |
1.4957 |
1.5016 |
1.4953 |
0.0004 |
[1] |
|
|
H3C-CH2-CH3 |
1.5209 |
1.5285 |
1.5206 |
0.0003 |
[1] |
|
|
H3C-CH3 |
1.522 |
1.5287 |
1.5208 |
0.0012 |
[2] |
|
|
|
|
|
|
|
|
|
|
|
|
|
AVG |
0.0011 |
|
|
|
|
|
|
RMS |
0.0014 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] H.S.Tam, J.-I.Choe, M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
|
|
[2] M.D.Harmony, J.Chem.Phys. 93,7522(1990). |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
References not given above are given on the following pages: |
|
|
|
|
|
|
|
|
|
|
|
|
HCCCN |
NCCN |
|
|
|
CH3CN |
HCCCH3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Lille_CsC_P.html |
|
|
|
|
|
|
Last
Modified 26 Nov 2006 |
|
|
|
|
|
|
|
|
|
|