Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/cc-pVQZ
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.264 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.128 |
Highest value | CH3NH3 | methyl ammonium radical | 1.494 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.157 | 1 | 2 |
HCN | Hydrogen cyanide | 1.142 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.203 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.128 | 1 | 2 |
CH2NH | Methanimine | 1.260 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.223 | 1 | 2 |
CHNH2 | aminomethylene | 1.304 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.268 | 1 | 2 |
CH3NH2 | methyl amine | 1.456 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.494 | 1 | 2 |
LiCN | lithium cyanide | 1.156 | 2 | 3 |
CNN | Diazocarbene | 1.227 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.154 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.174 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.152 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.170 | 2 | 3 |
NCO | isocyanato radical | 1.220 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.167 | 1 | 2 |
BrCN | Cyanogen bromide | 1.148 | 1 | 2 |
HCNO | fulminic acid | 1.150 | 2 | 3 |
HNCNH | diiminomethane | 1.215 | 1 | 2 |
1.215 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.145 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.199 | 1 | 2 |
1.457 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.148 | 1 | 2 |
1.278 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.403 | 1 | 2 |
1.141 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.142 | 1 | 2 |
1.281 | 1 | 3 | ||
CH2NOH | formaldoxime | 1.262 | 1 | 2 |
CH3NO | nitrosomethane | 1.472 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.426 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.253 | 1 | 3 |
NH2CHOH+ | Formamide, O-protonated | 1.292 | 1 | 3 |
C2H6N+ | aziridine, protonated | 1.488 | 1 | 2 |
1.488 | 1 | 3 | ||
C2N2 | Cyanogen | 1.147 | 1 | 3 |
1.147 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.236 | 1 | 3 |
1.236 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.267 | 1 | 2 |
1.151 | 3 | 4 | ||
1.342 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.488 | 1 | 2 |
CH3NCO | methylisocyante | 1.434 | 1 | 2 |
1.193 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.427 | 2 | 3 |
NH2CONH2 | Urea | 1.368 | 1 | 3 |
1.368 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.146 | 3 | 4 |
C2H2N2O | Furazan | 1.296 | 2 | 4 |
1.296 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.300 | 2 | 4 |