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/6-311+G(3df,2p)
120 | |||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||
80 | |||||||||||||||||||||||||||||||
60 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.033 | 0.079 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 0.993 |
Highest value | NH4Cl | Ammonium chloride | 1.694 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.030 | 1 | 2 |
1.030 | 1 | 3 | ||
NH2+ | Amino cation | 1.034 | 1 | 2 |
1.034 | 1 | 3 | ||
NH3 | Ammonia | 1.016 | 1 | 2 |
1.016 | 1 | 3 | ||
1.016 | 1 | 4 | ||
NH4 | Ammonium radical | 1.042 | 1 | 2 |
1.042 | 1 | 3 | ||
1.042 | 1 | 4 | ||
1.042 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.021 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.037 | 2 | 3 |
HNO | Nitrosyl hydride | 1.065 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.078 | 1 | 2 |
LiNH2 | lithium amide | 1.017 | 2 | 3 |
1.017 | 2 | 4 | ||
HBNH | Boranimine | 0.993 | 2 | 4 |
N2H2+ | trans-diazene cation | 1.044 | 1 | 3 |
1.044 | 2 | 4 | ||
H2NN | Isodiazene | 1.045 | 1 | 3 |
1.045 | 1 | 4 | ||
NH2Cl | chloramine | 1.020 | 1 | 3 |
1.020 | 1 | 4 | ||
CH2NH | Methanimine | 1.023 | 2 | 5 |
CH2NH+ | Methanimine cation | 1.022 | 2 | 5 |
CHNH2 | aminomethylene | 1.021 | 2 | 4 |
1.013 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.019 | 1 | 4 |
1.019 | 1 | 5 | ||
NH2OH+ | Hydroxylamine cation | 1.022 | 1 | 4 |
1.020 | 1 | 5 | ||
NH2SH | Thiohydroxylamine | 1.014 | 1 | 4 |
1.014 | 1 | 5 | ||
NH3S | sulfidoazane | 1.018 | 1 | 3 |
1.018 | 1 | 4 | ||
1.018 | 1 | 5 | ||
N2H4 | Hydrazine | 1.018 | 1 | 3 |
1.014 | 1 | 5 | ||
1.018 | 2 | 4 | ||
1.014 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.008 | 2 | 5 |
1.008 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 1.027 | 1 | 4 |
1.029 | 1 | 5 | ||
1.029 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.024 | 1 | 3 |
1.024 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 1.015 | 1 | 3 |
1.015 | 1 | 4 | ||
1.015 | 1 | 5 | ||
1.694 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.015 | 2 | 6 |
1.015 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.010 | 2 | 6 |
1.010 | 2 | 7 | ||
BH3NH3 | borane ammonia | 1.017 | 2 | 6 |
1.017 | 2 | 7 | ||
1.017 | 2 | 8 | ||
CH3NH3 | methyl ammonium radical | 1.047 | 2 | 6 |
1.047 | 2 | 7 | ||
1.047 | 2 | 8 | ||
N2H7+ | ammonia ammonium dimer | 1.146 | 1 | 2 |
1.546 | 1 | 3 | ||
1.020 | 2 | 4 | ||
1.020 | 2 | 5 | ||
1.020 | 2 | 6 | ||
1.019 | 3 | 7 | ||
1.019 | 3 | 8 | ||
1.019 | 3 | 9 | ||
HN3 | hydrogen azide | 1.020 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.042 | 1 | 4 |
HNCS | Isothiocyanic acid | 1.007 | 1 | 4 |
NHF2 | difluoramine | 1.029 | 1 | 2 |
NHCl2 | dichloroamine | 1.023 | 1 | 2 |
HNCNH | diiminomethane | 1.013 | 2 | 4 |
1.013 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.032 | 2 | 4 |
1.032 | 3 | 5 | ||
CHNHCH | 1H-Azirine | 1.027 | 1 | 4 |
NH3CN+ | cyanamide, amine protonated | 1.033 | 2 | 4 |
1.033 | 2 | 5 | ||
1.033 | 2 | 6 | ||
H2CCNH | Ethenimine | 1.020 | 3 | 6 |
HCCNH2 | Ethynamine | 1.012 | 3 | 5 |
1.012 | 3 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 1.007 | 2 | 6 |
1.015 | 3 | 4 | ||
1.015 | 3 | 5 | ||
HOCHNH | hydroxymethylimine | 1.018 | 3 | 6 |
CHSNH2 | thioformamide | 1.010 | 3 | 5 |
1.008 | 3 | 6 | ||
NHCHSH | Methanimidothioic acid | 1.021 | 1 | 4 |
NH2CHOH+ | Formamide, O-protonated | 1.015 | 3 | 5 |
1.014 | 3 | 6 | ||
NH2CH2OH | aminomethanol | 1.015 | 1 | 4 |
1.015 | 1 | 5 | ||
C2H6N+ | aziridine, protonated | 1.016 | 1 | 4 |
1.016 | 1 | 5 | ||
HNCCNH | Ethenediimine | 1.026 | 3 | 5 |
1.026 | 4 | 6 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.017 | 3 | 8 |
CH3CSNH2 | Ethanethioamide | 1.008 | 4 | 8 |
1.008 | 4 | 9 | ||
H2NCHCHNH2 | diaminoethylene | 1.014 | 3 | 7 |
1.014 | 3 | 9 | ||
1.014 | 4 | 8 | ||
1.014 | 4 | 10 | ||
CH7N3 | triaminomethane | 1.018 | 3 | 6 |
1.018 | 3 | 9 | ||
1.018 | 4 | 7 | ||
1.018 | 4 | 10 | ||
1.018 | 5 | 8 | ||
1.018 | 5 | 11 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.016 | 4 | 12 |
1.016 | 4 | 13 | ||
C4H5N | Pyrrole | 1.006 | 1 | 2 |
HN=C=C(CN)2 | Dicyanoketenimine | 1.018 | 3 | 8 |