Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/6-31G
120 | ||||||||||||||||||||||||||||
100 | ||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.030 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNCO | Isocyanic acid | 1.004 |
Highest value | H2ONH3 | Water Ammonia Dimer | 1.671 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH3 | Ammonia | 1.007 | 1 | 2 |
1.007 | 1 | 3 | ||
1.007 | 1 | 4 | ||
N2H4 | Hydrazine | 1.015 | 1 | 3 |
1.015 | 1 | 5 | ||
1.015 | 2 | 4 | ||
1.015 | 2 | 6 | ||
N2H4+ | hydrazine cation | 1.024 | 1 | 3 |
1.024 | 1 | 5 | ||
1.024 | 2 | 4 | ||
1.024 | 2 | 6 | ||
CH3NH2 | methyl amine | 1.015 | 2 | 6 |
1.015 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.032 | 2 | 6 |
1.032 | 2 | 7 | ||
H2ONH3 | Water Ammonia Dimer | 1.671 | 1 | 3 |
1.019 | 3 | 5 | ||
1.021 | 3 | 6 | ||
1.019 | 3 | 7 | ||
NH3NH3 | Ammonia Dimer | 1.026 | 1 | 2 |
1.026 | 3 | 6 | ||
1.015 | 2 | 4 | ||
1.015 | 2 | 5 | ||
HNCO | Isocyanic acid | 1.004 | 1 | 2 |
HNCNH | diiminomethane | 1.014 | 2 | 4 |
1.014 | 3 | 5 | ||
CHNHCH | 1H-Azirine | 1.052 | 1 | 4 |
CHONH2 | formamide | 1.020 | 3 | 5 |
1.017 | 3 | 6 | ||
NHCHNH2 | aminomethanimine | 1.013 | 2 | 5 |
1.018 | 2 | 6 | ||
1.030 | 3 | 7 | ||
C2H5N | Aziridine | 1.031 | 1 | 2 |
CH3CH2NH2 | Ethylamine | 1.018 | 1 | 9 |
1.018 | 1 | 10 | ||
CH3NHCH3 | Dimethylamine | 1.021 | 1 | 2 |
NH2CONH2 | Urea | 1.014 | 3 | 5 |
1.015 | 3 | 6 | ||
1.014 | 4 | 7 | ||
1.015 | 4 | 8 | ||
NH2CSNH2 | Thiourea | 1.016 | 3 | 5 |
1.018 | 3 | 6 | ||
1.016 | 4 | 7 | ||
1.018 | 4 | 8 | ||
CH5N3 | Guanidine | 1.032 | 2 | 5 |
1.014 | 3 | 6 | ||
1.016 | 3 | 7 | ||
1.016 | 4 | 8 | ||
1.015 | 4 | 9 | ||
CH3CONH2 | Acetamide | 1.018 | 3 | 8 |
1.016 | 3 | 9 | ||
HCONHCH3 | N-methylformamide | 1.019 | 3 | 6 |
HOCH2CH2NH2 | monoethanolamine | 1.022 | 1 | 5 |
1.018 | 1 | 6 | ||
C2H8N2 | Ethylenediamine | 1.017 | 3 | 7 |
1.017 | 3 | 8 | ||
1.017 | 4 | 5 | ||
1.017 | 4 | 6 | ||
CH3CH(NH2)CH3 | 2-Propanamine | 1.019 | 2 | 6 |
1.019 | 2 | 7 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.018 | 4 | 12 |
1.018 | 4 | 13 | ||
CH2N4 | 1H-Tetrazole | 1.015 | 2 | 7 |
C3H4N2 | 1H-Pyrazole | 1.015 | 8 | 9 |
C3H4N2 | 1H-Imidazole | 1.016 | 1 | 6 |
C4H5N | Pyrrole | 1.015 | 1 | 2 |
H2NCH2COOH | Glycine | 1.020 | 5 | 9 |
1.020 | 5 | 10 | ||
CH2CHCONH2 | Acrylamide | 1.018 | 3 | 7 |
1.017 | 3 | 8 | ||
CH5N3S | Hydrazinecarbothioamide | 1.023 | 1 | 2 |
1.026 | 5 | 7 | ||
1.014 | 6 | 7 | ||
1.021 | 8 | 10 | ||
1.021 | 9 | 10 | ||
C3H6N2 | 3-Aminopropionitrile | 1.013 | 1 | 3 |
1.013 | 2 | 3 | ||
C3H7NO | Propanamide | 1.018 | 1 | 3 |
1.017 | 2 | 3 | ||
C4H9N | Pyrrolidine | 1.022 | 1 | 2 |
C3H10N2 | 1,2-Diaminopropane | 1.028 | 1 | 2 |
1.018 | 1 | 3 | ||
1.017 | 4 | 5 | ||
1.020 | 4 | 6 | ||
C(NH2)H2C(CH3)HCH3 | 1-Propanamine, 2-methyl- | 1.017 | 1 | 2 |
1.016 | 1 | 3 | ||
C(NH2)H2CH2CH2CH3 | 1-Butanamine | 1.018 | 1 | 6 |
1.018 | 1 | 7 | ||
NH(C2H5)2 | diethylamine | 1.027 | 1 | 6 |
C2H4N2S2 | Ethanedithioamide | 1.035 | 5 | 7 |
1.018 | 5 | 8 | ||
1.035 | 6 | 9 | ||
1.018 | 6 | 10 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.120 | 1 | 2 |
1.529 | 1 | 3 | ||
1.020 | 2 | 9 | ||
1.025 | 3 | 11 | ||
1.067 | 7 | 8 | ||
1.015 | 7 | 13 | ||
NH2COOC2H5 | Urethane | 1.016 | 9 | 10 |
1.015 | 9 | 11 | ||
CH3CH(NH2)COOH | Alanine | 1.026 | 1 | 7 |
1.022 | 1 | 8 | ||
NH2CH2CH2COOH | β–alanine | 1.024 | 1 | 7 |
1.027 | 1 | 8 | ||
CH3NHCH2COOH | Sarcosine | 1.023 | 1 | 7 |
NH(CH3)CONH(CH3) | Urea, N,N'-dimethyl- | 1.018 | 3 | 7 |
1.018 | 4 | 8 | ||
C6H5NH2 | aniline | 1.014 | 7 | 13 |
1.014 | 7 | 14 | ||
HO2CCHNH2CH2OH | Serine | 1.026 | 7 | 13 |
1.027 | 7 | 14 | ||
C6H13N | cyclohexanamine | 1.020 | 7 | 19 |
1.022 | 7 | 20 | ||
C5H9NO2 | Proline | 1.026 | 5 | 16 |
C3H3N3O3 | cyanuric acid | 1.021 | 4 | 10 |
1.021 | 5 | 11 | ||
1.021 | 6 | 12 | ||
C5H4N4 | purine | 1.017 | 9 | 13 |