Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVDZ
9 | |||||||||||||||||||||||||||||||
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2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.254 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.117 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.490 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.139 | 1 | 2 |
HCN+ | hydrogen cyanide cation | 1.189 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.117 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.261 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.209 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.297 | 1 | 2 |
HCNH | methyleneazane | 1.233 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.240 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.458 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.490 | 1 | 2 |
NCN | Cyanoimidogen | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
LiCN | lithium cyanide | 1.150 | 2 | 3 |
CNN | Diazocarbene | 1.166 | 1 | 2 |
ZnCN | Zinc monocyanide | 1.145 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.164 | 2 | 3 |
NCO | isocyanato radical | 1.233 | 1 | 2 |
SCN | thiocyanato radical | 1.142 | 1 | 3 |
HCCN | cyanomethylene | 1.140 | 2 | 3 |
CH3CN- | acetonitrile anion | 1.138 | 2 | 3 |
CH3CN+ | Acetonitrile cation | 1.196 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.181 | 1 | 2 |
1.490 | 1 | 3 | ||
CH3CHN | methylmethaniminyl radical | 1.259 | 1 | 3 |
CH2CHNH | vinylazine | 1.266 | 1 | 3 |
C3H3N+ | acrylonitrile cation | 1.141 | 1 | 2 |
C3H3N2 | imidazolyl radical | 1.360 | 1 | 2 |
1.360 | 1 | 3 | ||
1.305 | 2 | 4 | ||
1.305 | 3 | 5 | ||
C4H4N | pyrrolide radical | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
C6H13N | cyclohexanamine | 1.459 | 4 | 7 |