Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-311+G(3df,2p)
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
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3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.320 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CN | Acetonitrile | 1.154 |
Highest value | CHNCH2 | 2H-Azirine | 1.549 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1.213 | 1 | 3 |
CH3NH3 | methyl ammonium radical | 1.475 | 1 | 2 |
LiCN | lithium cyanide | 1.162 | 2 | 3 |
KCN | Potassium cyanide | 1.172 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.159 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.175 | 2 | 3 |
NCO | isocyanato radical | 1.219 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.176 | 1 | 2 |
CH3CN | Acetonitrile | 1.154 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.250 | 1 | 2 |
1.549 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.216 | 2 | 3 |
HCCNH2 | Ethynamine | 1.329 | 2 | 3 |
H2CNCH | methyleneaminomethylene | 1.272 | 1 | 2 |
1.206 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.254 | 1 | 3 |
C2H6N+ | aziridine, protonated | 1.474 | 1 | 2 |
1.474 | 1 | 3 | ||
CH7N3 | triaminomethane | 1.439 | 1 | 3 |
1.439 | 1 | 4 | ||
1.439 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.440 | 3 | 4 |
C3H4N2 | 2H-Imidazole | 1.344 | 1 | 2 |
1.344 | 1 | 3 | ||
1.254 | 2 | 4 | ||
1.254 | 3 | 5 | ||
C6H5NO | nitrosobenzene | 1.418 | 1 | 7 |