Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/cc-pVQZ
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.275 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.133 |
Highest value | CH3NH3 | methyl ammonium radical | 1.506 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.166 | 1 | 2 |
HCN | Hydrogen cyanide | 1.149 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.212 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.133 | 1 | 2 |
CH2NH | Methanimine | 1.266 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.228 | 1 | 2 |
CHNH2 | aminomethylene | 1.309 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.273 | 1 | 2 |
CH3NH2 | methyl amine | 1.466 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.506 | 1 | 2 |
LiCN | lithium cyanide | 1.163 | 2 | 3 |
CNN | Diazocarbene | 1.242 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.161 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.180 | 2 | 3 |
NCO | isocyanato radical | 1.226 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.177 | 1 | 2 |
BrCN | Cyanogen bromide | 1.157 | 1 | 2 |
HCNO | fulminic acid | 1.158 | 2 | 3 |
HNCNH | diiminomethane | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.153 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.206 | 1 | 2 |
1.470 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.161 | 1 | 2 |
1.278 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.408 | 1 | 2 |
1.149 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.148 | 1 | 2 |
1.283 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.259 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.267 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.297 | 1 | 3 |
C2H6N+ | aziridine, protonated | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
C2N2 | Cyanogen | 1.157 | 1 | 3 |
1.157 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.244 | 1 | 3 |
1.244 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.161 | 3 | 4 |
1.276 | 1 | 2 | ||
1.337 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.501 | 1 | 2 |
CH3NCO | methylisocyante | 1.443 | 1 | 2 |
1.200 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.425 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.154 | 3 | 4 |
CH7N3 | triaminomethane | 1.461 | 1 | 3 |
1.461 | 1 | 4 | ||
1.461 | 1 | 5 | ||
C2H2N2O | Furazan | 1.304 | 2 | 4 |
1.304 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.308 | 2 | 4 |