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
45 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.327 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCO+ | Formyl cation | 1.122 |
Highest value | CH3OH- | Methyl alcohol anion | 1.906 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCO | Formyl radical | 1.163 | 1 | 3 |
HCO+ | Formyl cation | 1.122 | 1 | 3 |
H2CO- | formaldehyde anion | 1.278 | 1 | 2 |
H2CO | Formaldehyde | 1.211 | 1 | 2 |
HOCH | hydroxycarbene | 1.261 | 1 | 2 |
CH3OH- | Methyl alcohol anion | 1.906 | 1 | 2 |
CH3OH+ | Methyl alcohol cation | 1.384 | 1 | 2 |
CO2- | Carbon dioxide anion | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
HCCO | ketenyl radical | 1.179 | 1 | 3 |
HCOOH | Formic acid | 1.384 | 1 | 2 |
1.201 | 1 | 3 | ||
C2H2O | Oxirene | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
CHONH2 | formamide | 1.218 | 1 | 2 |
BH3CO | Borane carbonyl | 1.142 | 2 | 3 |
CH2FOH | fluoromethanol | 1.403 | 1 | 3 |
C2H4O | Ethylene oxide | 1.462 | 1 | 2 |
1.462 | 1 | 3 | ||
NH2CHOH+ | Formamide, O-protonated | 1.310 | 1 | 2 |
CH3OHH2O | methanol water dimer | 1.408 | 2 | 4 |
CH3OCH3 | Dimethyl ether | 1.439 | 1 | 2 |
1.439 | 1 | 3 | ||
CF2O | Carbonic difluoride | 1.180 | 1 | 2 |
CF2O+ | Carbonic difluoride cation | 1.268 | 1 | 2 |
C2H2O2 | Ethanedial | 1.205 | 1 | 5 |
1.205 | 2 | 6 | ||
C2H2O2+ | Ethanedial cation | 1.190 | 1 | 5 |
1.190 | 2 | 6 | ||
C3H2O | Propadienal | 1.169 | 3 | 4 |
NH2COOH | Carbamic acid | 1.213 | 1 | 2 |
1.386 | 1 | 4 | ||
CH3NCO | methylisocyante | 1.176 | 3 | 4 |
NH2CONH2 | Urea | 1.222 | 1 | 2 |
NH2CONH2+ | Urea cation | 1.209 | 1 | 2 |
CH3COOH | Acetic acid | 1.207 | 2 | 3 |
1.380 | 2 | 7 | ||
CH2CHCHO | Acrolein | 1.212 | 1 | 4 |
CH3OCHO | methyl formate | 1.452 | 1 | 2 |
1.206 | 3 | 4 | ||
1.370 | 2 | 3 | ||
CHOCH2OH | hydroxy acetaldehyde | 1.427 | 1 | 3 |
1.210 | 2 | 4 | ||
C3H4O | allenol | 1.377 | 1 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.379 | 1 | 4 |
CH2FCH2OH | 2-fluoroethanol | 1.431 | 1 | 3 |
CH3COCH3- | acetone anion | 1.263 | 1 | 2 |
CH3COCH3 | Acetone | 1.210 | 1 | 2 |
C3H6O | Oxetane | 1.477 | 1 | 3 |
1.477 | 1 | 4 | ||
C3H6O | Acetone enol | 1.385 | 2 | 4 |
C3H7OH | 1-Propanol | 1.446 | 3 | 4 |
CHOOCHO | diformyl ether | 1.195 | 2 | 4 |
1.195 | 3 | 5 | ||
1.408 | 1 | 2 | ||
1.408 | 1 | 3 | ||
CHCl2CHO | dichloroacetaldehyde | 1.202 | 2 | 6 |
C3H3NO | Isoxazole | 1.400 | 3 | 5 |
HOCH2COOH | Hydroxyacetic acid | 1.419 | 1 | 5 |
1.371 | 2 | 3 | ||
1.206 | 2 | 4 | ||
CH3OCH2CN | Methoxyacetonitrile | 1.439 | 1 | 2 |
1.419 | 2 | 3 | ||
HCOOC2H5 | Ethyl formate | 1.471 | 2 | 3 |
1.208 | 4 | 5 | ||
1.365 | 3 | 4 | ||
CHOCHCHCH3 | 2-Butenal | 1.270 | 4 | 5 |
C3H7NO | dimethylformamide | 1.220 | 1 | 2 |
C3H8O2 | 1,3-Propanediol | 1.443 | 2 | 6 |
1.428 | 3 | 7 | ||
C3H2O3 | vinylene carbonate | 1.186 | 1 | 2 |
1.408 | 1 | 3 | ||
1.408 | 1 | 4 | ||
1.408 | 3 | 5 | ||
1.408 | 4 | 6 | ||
C4H6O2 | 2-Propenoic acid, methyl ester | 1.448 | 4 | 5 |
1.370 | 5 | 7 | ||
1.231 | 6 | 7 | ||
C3H6O3 | 1,3,5-Trioxane | 1.432 | 1 | 4 |
1.432 | 1 | 5 | ||
1.432 | 2 | 4 | ||
1.432 | 2 | 6 | ||
1.432 | 3 | 5 | ||
1.432 | 3 | 6 | ||
C4H6O2 | 2,3-Butanedione | 1.205 | 1 | 5 |
1.205 | 2 | 6 | ||
C4H8O2 | Ethyl acetate | 1.375 | 2 | 3 |
1.209 | 2 | 4 | ||
1.470 | 3 | 5 | ||
C4H9NO | Propanamide, 2-methyl- | 1.220 | 13 | 14 |
C5H10O | 3-Pentanone | 1.208 | 1 | 2 |
C5H10O | 2-Pentanone | 1.210 | 4 | 6 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 1.448 | 1 | 4 |
1.451 | 1 | 5 | ||
1.448 | 2 | 3 | ||
1.451 | 2 | 6 | ||
C5H8O2 | Acetylacetone | 1.208 | 2 | 6 |
1.208 | 3 | 7 | ||
C6H12O | Oxepane | 1.440 | 1 | 2 |
1.440 | 1 | 7 | ||
C6H5CHO | benzaldehyde | 1.213 | 7 | 8 |
C6H12O2 | Hexanoic acid | 1.377 | 6 | 7 |
1.209 | 6 | 8 | ||
CH3COC6H5 | acetophenone | 1.214 | 2 | 4 |