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CN Triple Bond Length
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Calibration of the ropt = MP2/6-311+G(3df,3pd) model for calculation of approximate equilibrium cyano CN triple bond lengths.
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Figure 1. ropt versus re bond lengths PDF |
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Linear regression: ~ re (Å) = 0.68844 × ropt + 0.35102, RSD = 0.0007 Å |
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Table 1. CN Triple Bond Lengths (Å). ropt
= MP2/6-311+G(3df,3pd) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
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HCN |
1.15324 |
1.1656 |
1.1535 |
0.0003 |
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CH2(CN)2 |
1.155 |
1.1684 |
1.1554 |
0.0004 |
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CH3CN |
1.156 |
1.1682 |
1.1552 |
0.001 |
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FCN |
1.15680 |
1.1694 |
1.1560 |
0.0007 |
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H2C=CHCN |
1.157 |
1.1718 |
1.1577 |
0.001 |
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NCCN |
1.1578 |
1.1741 |
1.1593 |
0.0015 |
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H2C=C(CN)2 |
1.158 |
1.1713 |
1.1574 |
0.001 |
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CNCN |
1.1581 |
1.1726 |
1.1583 |
0.0002 |
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ClCN |
1.1589 |
1.1737 |
1.1590 |
0.0001 |
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SiH3CN |
1.159 |
1.1728 |
1.1584 |
0.0006 |
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BrCN |
1.15951 |
1.1744 |
1.1595 |
0.0000 |
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HCCCN |
1.1605 |
1.1758 |
1.1605 |
0.0000 |
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NCCP |
1.16406 |
1.1800 |
1.1634 |
0.0006 |
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AVG |
0.0005 |
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RMS |
0.0006 |
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References for the molecular structures are given on the following pages:
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HCN |
CH2(CN2) |
CH3CN |
FCN |
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H2C=CHCN |
NCCN |
H2C=C(CN2) |
CNCN |
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ClCN |
SiH3CN |
BrCN |
HCCCN
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NCCP |
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Table of Contents |
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Lille_CN_bigpop.html |
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Last
Modified 6 Dec 2008 |
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