Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
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 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.015 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC | hydrogen isocyanide | 0.976 |
Highest value | N2H7+ | ammonia ammonium dimer | 1.722 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2- | amino anion | 1.010 | 1 | 2 |
1.010 | 1 | 3 | ||
NH3- | Ammonia anion | 1.085 | 1 | 2 |
1.085 | 1 | 3 | ||
1.085 | 1 | 4 | ||
NH3+ | ammonia cation | 0.978 | 1 | 2 |
0.978 | 1 | 3 | ||
0.978 | 1 | 4 | ||
NH4 | Ammonium radical | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
1.020 | 1 | 4 | ||
1.020 | 1 | 5 | ||
NH4+ | ammonium cation | 0.999 | 1 | 2 |
0.999 | 1 | 3 | ||
0.999 | 1 | 4 | ||
0.999 | 1 | 5 | ||
HNC | hydrogen isocyanide | 0.976 | 2 | 3 |
NNH | Dinitrogen monohydride | 0.997 | 2 | 3 |
HNO- | Nitrosyl hydride anion | 1.011 | 1 | 2 |
HNO | Nitrosyl hydride | 0.997 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 0.979 | 1 | 2 |
LiNH2 | lithium amide | 1.001 | 2 | 3 |
1.001 | 2 | 4 | ||
H2NN | Isodiazene | 0.996 | 1 | 3 |
0.996 | 1 | 4 | ||
H2NO | nitroxide | 0.986 | 1 | 3 |
0.986 | 1 | 4 | ||
NH2F | monofluoroamine | 0.992 | 1 | 3 |
0.992 | 1 | 4 | ||
NH2Cl | chloramine | 0.997 | 1 | 3 |
0.997 | 1 | 4 | ||
CH2NH | Methanimine | 0.988 | 2 | 5 |
CHNH2 | aminomethylene | 0.996 | 2 | 4 |
0.989 | 2 | 5 | ||
NH2OH | hydroxylamine | 0.995 | 1 | 4 |
0.995 | 1 | 5 | ||
NH2SH | Thiohydroxylamine | 0.997 | 1 | 4 |
0.997 | 1 | 5 | ||
N2H4 | Hydrazine | 1.001 | 1 | 3 |
1.001 | 1 | 5 | ||
1.001 | 2 | 4 | ||
1.001 | 2 | 6 | ||
BH2NH2 | Boranamine | 0.986 | 2 | 5 |
0.986 | 2 | 6 | ||
NH3OH+ | N-protonated hydroxylamine | 0.996 | 1 | 4 |
0.994 | 1 | 5 | ||
0.994 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 0.988 | 1 | 3 |
0.988 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 1.000 | 1 | 3 |
1.000 | 1 | 4 | ||
1.000 | 1 | 5 | ||
1.694 | 1 | 6 | ||
CH3NH2 | methyl amine | 0.999 | 2 | 6 |
0.999 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 0.998 | 2 | 6 |
0.998 | 2 | 7 | ||
NH3NH3 | Ammonia Dimer | 1.000 | 1 | 2 |
1.000 | 3 | 6 | ||
1.000 | 2 | 4 | ||
1.000 | 2 | 5 | ||
CH3NH3+ | protonated methylamine | 1.001 | 2 | 6 |
1.001 | 2 | 7 | ||
1.001 | 2 | 8 | ||
N2H7+ | ammonia ammonium dimer | 1.047 | 1 | 2 |
1.722 | 1 | 3 | ||
0.999 | 2 | 4 | ||
0.999 | 2 | 5 | ||
0.999 | 2 | 6 | ||
1.002 | 3 | 7 | ||
1.002 | 3 | 8 | ||
1.002 | 3 | 9 | ||
HN3 | hydrogen azide | 0.996 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 0.990 | 1 | 4 |
NHF2 | difluoramine | 0.988 | 1 | 2 |
HNCNH | diiminomethane | 0.986 | 2 | 4 |
0.986 | 3 | 5 | ||
NH2CN | cyanamide | 0.994 | 3 | 4 |
0.994 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 0.995 | 2 | 4 |
0.995 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 0.998 | 2 | 4 |
0.998 | 2 | 5 | ||
0.998 | 2 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 0.980 | 2 | 6 |
0.988 | 3 | 4 | ||
0.988 | 3 | 5 | ||
CHONH2 | formamide | 0.996 | 3 | 5 |
0.994 | 3 | 6 | ||
HOCHNH | hydroxymethylimine | 0.988 | 3 | 6 |
CHSNH2 | thioformamide | 0.991 | 3 | 5 |
0.989 | 3 | 6 | ||
NH2CHOH+ | Formamide, O-protonated | 0.993 | 3 | 5 |
0.992 | 3 | 6 | ||
C2H6N+ | aziridine, protonated | 0.997 | 1 | 4 |
0.997 | 1 | 5 | ||
CH3CH2NH2 | Ethylamine | 0.999 | 1 | 9 |
0.999 | 1 | 10 | ||
HNCCNH | Ethenediimine | 0.986 | 3 | 5 |
0.986 | 4 | 6 | ||
NH2CCNH2 | Diaminoacetylene | 0.994 | 3 | 5 |
0.994 | 3 | 6 | ||
0.994 | 4 | 7 | ||
0.994 | 4 | 8 | ||
HCONHCH3 | N-methylformamide | 0.997 | 3 | 6 |
CH3CSNH2 | Ethanethioamide | 0.991 | 4 | 8 |
0.992 | 4 | 9 | ||
H2NCHCHNH2 | diaminoethylene | 0.997 | 3 | 7 |
0.996 | 3 | 9 | ||
0.997 | 4 | 8 | ||
0.996 | 4 | 10 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.509 | 1 | 5 |
C4H5N | Pyrrole | 0.985 | 1 | 2 |
CH3SO2NH2 | methanesulfonamide | 1.001 | 3 | 9 |
1.001 | 3 | 10 | ||
C4H6N+ | pyrrole, beta-protonated | 0.989 | 1 | 6 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | 0.998 | 2 | 6 |
0.998 | 2 | 7 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 0.984 | 3 | 8 |