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CN Triple Bond Length
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Calibration of the ropt = MP2/6-311+G(d,p) 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) = 0.59767 × ropt + 0.45394, RSD = 0.0009 Å |
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Table 1. CN Triple Bond Lengths (Å). ropt
= MP2/6-311+G(d,p) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
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HCN |
1.15324 |
1.1713 |
1.1540 |
0.0008 |
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CH3CN |
1.156 |
1.1738 |
1.1555 |
0.0005 |
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FCN |
1.15680 |
1.1748 |
1.1560 |
0.0007 |
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NCCN |
1.1578 |
1.1799 |
1.1591 |
0.0013 |
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CNCN |
1.1581 |
1.1778 |
1.1579 |
0.0002 |
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HCCCN |
1.1605 |
1.1812 |
1.1599 |
0.0006 |
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AVG |
0.0007 |
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RMS |
0.0008 |
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References for the molecular structures are given on the following pages:
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HCN |
CH3CN |
FCN |
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NCCN |
CNCN |
HCCCN |
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Table of Contents |
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Lille_CN_P.html |
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Last
Modified 26 Nov 2006 |
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