Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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AM1
90 | ||||||||||||||||||||||||||||||||||||||||
80 | ||||||||||||||||||||||||||||||||||||||||
70 | ||||||||||||||||||||||||||||||||||||||||
60 | ||||||||||||||||||||||||||||||||||||||||
50 | ||||||||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.033 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SiH3NH2 | Silane, amino | 0.982 |
Highest value | NH4Cl | Ammonium chloride | 1.902 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH | Imidogen | 0.987 | 1 | 2 |
NH3- | Ammonia anion | 1.094 | 1 | 2 |
1.094 | 1 | 3 | ||
1.094 | 1 | 4 | ||
NH3+ | ammonia cation | 1.008 | 1 | 2 |
1.008 | 1 | 3 | ||
1.008 | 1 | 4 | ||
NH4 | Ammonium radical | 1.041 | 1 | 2 |
1.041 | 1 | 3 | ||
1.041 | 1 | 4 | ||
1.041 | 1 | 5 | ||
NH4+ | ammonium cation | 1.025 | 1 | 2 |
1.025 | 1 | 3 | ||
1.025 | 1 | 4 | ||
1.025 | 1 | 5 | ||
HNO | Nitrosyl hydride | 1.042 | 1 | 2 |
LiNH2 | lithium amide | 0.989 | 2 | 3 |
0.989 | 2 | 4 | ||
H2NN | Isodiazene | 1.018 | 1 | 3 |
1.018 | 1 | 4 | ||
HCNH | methyleneazane | 0.994 | 2 | 4 |
H2NO | nitroxide | 1.010 | 1 | 3 |
1.010 | 1 | 4 | ||
NH2Cl | chloramine | 1.004 | 1 | 3 |
1.004 | 1 | 4 | ||
CH2NH | Methanimine | 0.999 | 2 | 5 |
CHNH2 | aminomethylene | 1.001 | 2 | 4 |
0.996 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.018 | 1 | 4 |
1.018 | 1 | 5 | ||
NH2SH | Thiohydroxylamine | 0.990 | 1 | 4 |
0.990 | 1 | 5 | ||
NH3OH+ | N-protonated hydroxylamine | 1.044 | 1 | 4 |
1.036 | 1 | 5 | ||
1.036 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.023 | 1 | 3 |
1.023 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 0.998 | 1 | 3 |
0.998 | 1 | 4 | ||
0.998 | 1 | 5 | ||
1.902 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.000 | 2 | 6 |
1.000 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 0.982 | 2 | 6 |
0.982 | 2 | 7 | ||
NH3NH3 | Ammonia Dimer | 0.999 | 1 | 2 |
0.999 | 3 | 6 | ||
0.998 | 2 | 4 | ||
0.998 | 2 | 5 | ||
N2H7+ | ammonia ammonium dimer | 1.102 | 1 | 2 |
1.634 | 1 | 3 | ||
1.017 | 2 | 4 | ||
1.017 | 2 | 5 | ||
1.017 | 2 | 6 | ||
1.003 | 3 | 7 | ||
1.003 | 3 | 8 | ||
1.003 | 3 | 9 | ||
HN3 | hydrogen azide | 1.009 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.025 | 1 | 4 |
NHF2 | difluoramine | 1.029 | 1 | 2 |
NH2CN | cyanamide | 0.987 | 3 | 4 |
0.987 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.028 | 2 | 4 |
1.028 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.036 | 2 | 4 |
1.036 | 2 | 5 | ||
1.036 | 2 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 0.986 | 2 | 6 |
1.004 | 3 | 4 | ||
1.004 | 3 | 5 | ||
CHONH2 | formamide | 0.990 | 3 | 5 |
0.986 | 3 | 6 | ||
NH2CHOH+ | Formamide, O-protonated | 1.003 | 3 | 5 |
1.006 | 3 | 6 | ||
C2H6N+ | aziridine, protonated | 1.015 | 1 | 4 |
1.015 | 1 | 5 | ||
HNCCNH | Ethenediimine | 1.005 | 3 | 5 |
1.005 | 4 | 6 | ||
NH2COOH | Carbamic acid | 0.988 | 3 | 5 |
0.987 | 3 | 6 | ||
NH2CCNH2 | Diaminoacetylene | 0.998 | 3 | 5 |
0.999 | 3 | 6 | ||
0.998 | 4 | 7 | ||
0.999 | 4 | 8 | ||
CH3C(OH)=NH | Ethaninidic acid | 0.995 | 3 | 8 |
CH3CSNH2 | Ethanethioamide | 0.989 | 4 | 8 |
0.993 | 4 | 9 | ||
H2NCHCHNH2 | diaminoethylene | 0.999 | 3 | 7 |
1.000 | 3 | 9 | ||
0.999 | 4 | 8 | ||
1.000 | 4 | 10 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.488 | 1 | 5 |
C4H5N | Pyrrole | 0.984 | 1 | 2 |
C4H6N+ | pyrrole, beta-protonated | 1.002 | 1 | 6 |
HN=C=C(CN)2 | Dicyanoketenimine | 0.995 | 3 | 8 |