Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
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 |
---|---|
1.036 | 0.085 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C4H5N | Pyrrole | 0.990 |
Highest value | NH4Cl | Ammonium chloride | 1.633 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH- | Imidogen anion | 0.993 | 1 | 2 |
NH | Imidogen | 0.998 | 1 | 2 |
NH+ | imidogen cation | 1.016 | 1 | 2 |
NH2- | amino anion | 1.002 | 1 | 2 |
1.002 | 1 | 3 | ||
NH2 | Amino radical | 1.003 | 1 | 2 |
1.003 | 1 | 3 | ||
NH3- | Ammonia anion | 1.131 | 1 | 2 |
1.131 | 1 | 3 | ||
1.131 | 1 | 4 | ||
NH3+ | ammonia cation | 1.010 | 1 | 2 |
1.010 | 1 | 3 | ||
1.010 | 1 | 4 | ||
NH4 | Ammonium radical | 1.060 | 1 | 2 |
1.060 | 1 | 3 | ||
1.060 | 1 | 4 | ||
1.060 | 1 | 5 | ||
NH4+ | ammonium cation | 1.029 | 1 | 2 |
1.029 | 1 | 3 | ||
1.029 | 1 | 4 | ||
1.029 | 1 | 5 | ||
HNO | Nitrosyl hydride | 1.045 | 1 | 2 |
LiNH2 | lithium amide | 0.997 | 2 | 3 |
0.997 | 2 | 4 | ||
H2NN | Isodiazene | 1.030 | 1 | 3 |
1.030 | 1 | 4 | ||
HCNH | methyleneazane | 1.006 | 2 | 4 |
HCNH+ | N-protonated HCN | 1.006 | 2 | 4 |
H2NO | nitroxide | 1.004 | 1 | 3 |
1.004 | 1 | 4 | ||
NH2Cl | chloramine | 1.023 | 1 | 3 |
1.023 | 1 | 4 | ||
CHNH2 | aminomethylene | 1.012 | 2 | 4 |
1.011 | 2 | 5 | ||
NH2OH | hydroxylamine | 1.021 | 1 | 4 |
1.021 | 1 | 5 | ||
NH2SH | Thiohydroxylamine | 1.015 | 1 | 4 |
1.015 | 1 | 5 | ||
NH3OH+ | N-protonated hydroxylamine | 1.043 | 1 | 4 |
1.034 | 1 | 5 | ||
1.034 | 1 | 6 | ||
NH2OH2+ | protonated hydroxylamine | 1.032 | 1 | 3 |
1.033 | 1 | 4 | ||
NH4Cl | Ammonium chloride | 1.010 | 1 | 3 |
1.010 | 1 | 4 | ||
1.010 | 1 | 5 | ||
1.633 | 1 | 6 | ||
CH3NH2 | methyl amine | 1.016 | 2 | 6 |
1.016 | 2 | 7 | ||
SiH3NH2 | Silane, amino | 1.010 | 2 | 6 |
1.010 | 2 | 7 | ||
N2H7+ | ammonia ammonium dimer | 1.321 | 1 | 2 |
1.320 | 1 | 3 | ||
1.019 | 2 | 4 | ||
1.019 | 2 | 5 | ||
1.019 | 2 | 6 | ||
1.019 | 3 | 7 | ||
1.019 | 3 | 8 | ||
1.019 | 3 | 9 | ||
HN3 | hydrogen azide | 1.027 | 1 | 4 |
HN3+ | Hydrazoic acid cation | 1.047 | 1 | 4 |
NHF2 | difluoramine | 1.036 | 1 | 2 |
NH2CN | cyanamide | 1.003 | 3 | 4 |
1.003 | 3 | 5 | ||
HNNNH+ | 1,2-Triazadienium | 1.044 | 2 | 4 |
1.044 | 3 | 5 | ||
NH3CN+ | cyanamide, amine protonated | 1.049 | 2 | 4 |
1.049 | 2 | 5 | ||
1.049 | 2 | 6 | ||
NH2CNH+ | cyanamide, cn protonated | 1.001 | 2 | 6 |
1.027 | 3 | 4 | ||
1.027 | 3 | 5 | ||
CHONH2 | formamide | 1.008 | 3 | 5 |
1.002 | 3 | 6 | ||
NH2CHOH+ | Formamide, O-protonated | 1.024 | 3 | 5 |
1.030 | 3 | 6 | ||
C2H6N+ | aziridine, protonated | 1.031 | 1 | 4 |
1.031 | 1 | 5 | ||
HNCCNH | Ethenediimine | 1.020 | 3 | 5 |
1.020 | 4 | 6 | ||
NH2COOH | Carbamic acid | 1.008 | 3 | 5 |
1.007 | 3 | 6 | ||
NH2CCNH2 | Diaminoacetylene | 1.007 | 3 | 5 |
1.007 | 3 | 6 | ||
1.007 | 4 | 7 | ||
1.007 | 4 | 8 | ||
NH2CONH2 | Urea | 1.008 | 3 | 5 |
1.000 | 3 | 6 | ||
1.008 | 4 | 7 | ||
1.000 | 4 | 8 | ||
NH2CONH2+ | Urea cation | 1.030 | 3 | 5 |
1.015 | 3 | 6 | ||
1.030 | 4 | 7 | ||
1.015 | 4 | 8 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.012 | 3 | 8 |
CH3CSNH2 | Ethanethioamide | 1.006 | 4 | 8 |
1.015 | 4 | 9 | ||
H2NCHCHNH2 | diaminoethylene | 1.013 | 3 | 7 |
1.013 | 3 | 9 | ||
1.013 | 4 | 8 | ||
1.013 | 4 | 10 | ||
CH6N3+ | guanidinium | 1.011 | 2 | 5 |
1.011 | 2 | 6 | ||
1.011 | 3 | 7 | ||
1.011 | 3 | 8 | ||
1.011 | 4 | 9 | ||
1.011 | 4 | 10 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.508 | 1 | 5 |
C4H5N | Pyrrole | 0.990 | 1 | 2 |
CH3SO2NH2 | methanesulfonamide | 1.018 | 3 | 9 |
1.018 | 3 | 10 | ||
C4H6N+ | pyrrole, beta-protonated | 1.024 | 1 | 6 |
C4H9NO | Propanamide, 2-methyl- | 1.006 | 10 | 11 |
1.000 | 10 | 12 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.000 | 3 | 8 |