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CBr Bond Length
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Calibration of the ropt =
MP2/6-311+G(3df,3pd) model for calculation of approximate equilibrium
CF bond lengths. |
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Figure 1. ropt versus
re PDF |
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Linear regression: ~ re
(Å) = 0.99977 × ropt + 0.00400,
RSD = 0.0012 Å |
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Table 1. CBr Bond Lengths
(Å). ropt = MP2/6-311+G(3df,3pd) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
Ref. |
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BrCN |
1.7875 |
1.7834 |
1.7869 |
0.0006 |
[1] |
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HCCBr |
1.7908 |
1.7879 |
1.7915 |
0.0007 |
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CH2CHBr |
1.8835 |
1.8794 |
1.8830 |
0.0005 |
[2] |
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CH2Br2 |
1.9235 |
1.9215 |
1.9250 |
0.0015 |
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CH3Br |
1.9340 |
1.9293 |
1.9329 |
0.0011 |
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AVG |
0.0009 |
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RMS |
0.0010 |
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[1] F.Tamassia, C.Delgi Esposti,
L.Dore, and G.Cazzoli, J.Mol.Spectrosc. 174,59(1995). |
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[2] N.Zvereva-Loëte, J.Demaison,
and H.D.Rudolph, J.Mol.Spectrosc. 236,248(2006). |
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References not given above are given
on the following pages: |
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HCCBr |
CH2Br2 |
CH3Br |
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Table of Contents |
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Lille_CBr_bigpop.html |
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Last
Modified 14 Nov 2008 |
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