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/STO-3G
80 | ||||||||||||||||||||||||||||
70 | ||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
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 |
---|---|
1.068 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH3NH3 | Ammonia Dimer | 1.033 |
Highest value | H2ONH3 | Water Ammonia Dimer | 1.643 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH3 | Ammonia | 1.064 | 1 | 2 |
1.064 | 1 | 3 | ||
1.064 | 1 | 4 | ||
N2H4 | Hydrazine | 1.076 | 1 | 3 |
1.076 | 1 | 5 | ||
1.076 | 2 | 4 | ||
1.076 | 2 | 6 | ||
N2H4+ | hydrazine cation | 1.062 | 1 | 3 |
1.062 | 1 | 5 | ||
1.062 | 2 | 4 | ||
1.062 | 2 | 6 | ||
CH3NH2 | methyl amine | 1.062 | 2 | 6 |
1.062 | 2 | 7 | ||
CH3NH2+ | methyl amine cation | 1.069 | 2 | 6 |
1.069 | 2 | 7 | ||
H2ONH3 | Water Ammonia Dimer | 1.643 | 1 | 3 |
1.056 | 3 | 5 | ||
1.056 | 3 | 6 | ||
1.056 | 3 | 7 | ||
NH3NH3 | Ammonia Dimer | 1.038 | 1 | 2 |
1.036 | 3 | 6 | ||
1.033 | 2 | 4 | ||
1.033 | 2 | 5 | ||
HNCO | Isocyanic acid | 1.056 | 1 | 2 |
HNCNH | diiminomethane | 1.064 | 2 | 4 |
1.064 | 3 | 5 | ||
CHNHCH | 1H-Azirine | 1.096 | 1 | 4 |
CHONH2 | formamide | 1.042 | 3 | 5 |
1.041 | 3 | 6 | ||
NHCHNH2 | aminomethanimine | 1.045 | 2 | 5 |
1.047 | 2 | 6 | ||
1.074 | 3 | 7 | ||
C2H5N | Aziridine | 1.077 | 1 | 2 |
CH3CH2NH2 | Ethylamine | 1.064 | 1 | 9 |
1.064 | 1 | 10 | ||
CH3NHCH3 | Dimethylamine | 1.062 | 1 | 2 |
NH2CONH2 | Urea | 1.049 | 3 | 5 |
1.050 | 3 | 6 | ||
1.049 | 4 | 7 | ||
1.050 | 4 | 8 | ||
NH2CSNH2 | Thiourea | 1.047 | 3 | 5 |
1.050 | 3 | 6 | ||
1.047 | 4 | 7 | ||
1.050 | 4 | 8 | ||
CH5N3 | Guanidine | 1.075 | 2 | 5 |
1.050 | 3 | 6 | ||
1.051 | 3 | 7 | ||
1.051 | 4 | 8 | ||
1.053 | 4 | 9 | ||
CH3CONH2 | Acetamide | 1.043 | 3 | 8 |
1.043 | 3 | 9 | ||
HCONHCH3 | N-methylformamide | 1.048 | 3 | 6 |
HOCH2CH2NH2 | monoethanolamine | 1.055 | 1 | 5 |
1.054 | 1 | 6 | ||
C2H8N2 | Ethylenediamine | 1.064 | 3 | 7 |
1.064 | 3 | 8 | ||
1.064 | 4 | 5 | ||
1.064 | 4 | 6 | ||
CH3CH(NH2)CH3 | 2-Propanamine | 1.064 | 2 | 6 |
1.064 | 2 | 7 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.064 | 4 | 12 |
1.064 | 4 | 13 | ||
CH2N4 | 1H-Tetrazole | 1.053 | 2 | 7 |
C3H4N2 | 1H-Pyrazole | 1.048 | 8 | 9 |
C3H4N2 | 1H-Imidazole | 1.048 | 1 | 6 |
C4H5N | Pyrrole | 1.045 | 1 | 2 |
H2NCH2COOH | Glycine | 1.090 | 5 | 9 |
1.065 | 5 | 10 | ||
CH2CHCONH2 | Acrylamide | 1.044 | 3 | 7 |
1.043 | 3 | 8 | ||
CH5N3S | Hydrazinecarbothioamide | 1.064 | 1 | 2 |
1.090 | 5 | 7 | ||
1.043 | 6 | 7 | ||
1.064 | 8 | 10 | ||
1.062 | 9 | 10 | ||
C3H6N2 | 3-Aminopropionitrile | 1.061 | 1 | 3 |
1.061 | 2 | 3 | ||
C3H7NO | Propanamide | 1.042 | 1 | 3 |
1.041 | 2 | 3 | ||
C4H9N | Pyrrolidine | 1.062 | 1 | 2 |
C3H10N2 | 1,2-Diaminopropane | 1.058 | 1 | 2 |
1.060 | 1 | 3 | ||
1.093 | 4 | 5 | ||
1.068 | 4 | 6 | ||
C(NH2)H2C(CH3)HCH3 | 1-Propanamine, 2-methyl- | 1.063 | 1 | 2 |
1.062 | 1 | 3 | ||
C(NH2)H2CH2CH2CH3 | 1-Butanamine | 1.064 | 1 | 6 |
1.064 | 1 | 7 | ||
NH(C2H5)2 | diethylamine | 1.062 | 1 | 6 |
C2H4N2S2 | Ethanedithioamide | 1.189 | 5 | 7 |
1.047 | 5 | 8 | ||
1.189 | 6 | 9 | ||
1.047 | 6 | 10 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.240 | 1 | 2 |
1.266 | 1 | 3 | ||
1.050 | 2 | 9 | ||
1.049 | 3 | 11 | ||
1.216 | 7 | 8 | ||
1.047 | 7 | 13 | ||
NH2COOC2H5 | Urethane | 1.052 | 9 | 10 |
1.052 | 9 | 11 | ||
CH3CH(NH2)COOH | Alanine | 1.054 | 1 | 7 |
1.053 | 1 | 8 | ||
NH2CH2CH2COOH | β–alanine | 1.054 | 1 | 7 |
1.055 | 1 | 8 | ||
CH3NHCH2COOH | Sarcosine | 1.055 | 1 | 7 |
NH(CH3)CONH(CH3) | Urea, N,N'-dimethyl- | 1.048 | 3 | 7 |
1.048 | 4 | 8 | ||
C5H11N | Piperidine | 1.062 | 8 | 9 |
C6H5NH2 | aniline | 1.045 | 7 | 13 |
1.045 | 7 | 14 | ||
HO2CCHNH2CH2OH | Serine | 1.038 | 7 | 13 |
1.038 | 7 | 14 | ||
C5H9NO2 | Proline | 1.050 | 5 | 16 |
C3H3N3O3 | cyanuric acid | 1.046 | 4 | 10 |
1.046 | 5 | 11 | ||
1.046 | 6 | 12 | ||
C5H4N4 | purine | 1.050 | 9 | 13 |