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CN Triple Bond Length
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Calibration of the ropt = MP2/aug-cc-pVTZ(G03) 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) = 0.69449 × ropt + 0.34294, RSD = 0.0006 Å |
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Table 1. CN Triple Bond Lengths (Å). ropt
= MP2/aug-cc-pVTZ(G03) |
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Molecule |
re |
ropt
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~ re |
|re - ~ re| |
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HCN |
1.15324 |
1.1670 |
1.1534 |
0.0002 |
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CH2(CN)2 |
1.155 |
1.1697 |
1.1553 |
0.000 |
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CH3CN |
1.156 |
1.1698 |
1.1553 |
0.001 |
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FCN |
1.15680 |
1.1714 |
1.1564 |
0.0004 |
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H2C=CHCN |
1.157 |
1.1731 |
1.1577 |
0.001 |
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NCCN |
1.1578 |
1.1755 |
1.1593 |
0.0015 |
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H2C=C(CN)2 |
1.158 |
1.1726 |
1.1573 |
0.001 |
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CNCN |
1.1581 |
1.1740 |
1.1582 |
0.0001 |
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ClCN |
1.1589 |
1.1752 |
1.1591 |
0.0002 |
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SiH3CN |
1.159 |
1.1743 |
1.1585 |
0.0005 |
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BrCN |
1.15951 |
1.1756 |
1.1594 |
0.0001 |
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HCCCN |
1.1605 |
1.1771 |
1.1604 |
0.0001 |
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NCCP |
1.16406 |
1.1816 |
1.1636 |
0.0005 |
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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.html |
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Last
Modified 17 Oct 2006 |
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