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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
G3MP2
| 300 | |
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| 250 | |
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| 200 | |
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| 150 | |
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| 100 | |
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| 50 | |
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| 0 | |
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| 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.085 | 0.056 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCNO | fulminic acid | 1.055 |
| Highest value | C2H3+ | vinyl cation | 2.035 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH | Methylidyne | 1.108 | 1 | 2 |
| CH2 | Methylene | 1.071 | 1 | 2 |
| 1.071 | 1 | 3 | ||
| CH2+ | methylene cation | 1.080 | 1 | 2 |
| 1.080 | 1 | 3 | ||
| CH3- | methyl anion | 1.119 | 1 | 2 |
| 1.119 | 1 | 3 | ||
| 1.119 | 1 | 4 | ||
| CH3+ | methyl cation | 1.078 | 1 | 2 |
| 1.078 | 1 | 3 | ||
| 1.078 | 1 | 4 | ||
| CH4 | Methane | 1.084 | 1 | 2 |
| 1.084 | 1 | 3 | ||
| 1.084 | 1 | 4 | ||
| 1.084 | 1 | 5 | ||
| C2H- | Ethynyl anion | 1.062 | 1 | 3 |
| C2H | Ethynyl radical | 1.058 | 1 | 3 |
| HCN | Hydrogen cyanide | 1.059 | 1 | 2 |
| HCO | Formyl radical | 1.106 | 1 | 2 |
| HCO+ | Formyl cation | 1.086 | 1 | 2 |
| C2H2+ | acetylene cation | 1.071 | 1 | 3 |
| 1.071 | 2 | 4 | ||
| H2CO- | formaldehyde anion | 1.118 | 2 | 3 |
| 1.118 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.092 | 2 | 3 |
| 1.092 | 2 | 4 | ||
| H2CO+ | formaldehyde cation | 1.087 | 2 | 3 |
| 1.087 | 2 | 4 | ||
| H2CS | Thioformaldehyde | 1.078 | 2 | 3 |
| 1.078 | 2 | 4 | ||
| CH2F | fluoromethyl radical | 1.073 | 1 | 3 |
| 1.073 | 1 | 4 | ||
| CH3Li | methyl lithium | 1.093 | 2 | 3 |
| 1.093 | 2 | 4 | ||
| 1.093 | 2 | 5 | ||
| C2H3 | vinyl | 1.072 | 1 | 3 |
| 1.080 | 2 | 4 | ||
| 1.076 | 2 | 5 | ||
| C2H3+ | vinyl cation | 1.085 | 1 | 2 |
| 2.035 | 1 | 3 | ||
| 1.085 | 2 | 4 | ||
| 1.072 | 3 | 5 | ||
| CH2NH | Methanimine | 1.084 | 1 | 3 |
| 1.080 | 1 | 4 | ||
| CH2OH | Hydroxymethyl radical | 1.073 | 1 | 3 |
| 1.078 | 1 | 4 | ||
| CH2OH+ | hydroxymethyl cation | 1.076 | 1 | 3 |
| 1.079 | 1 | 4 | ||
| CH3Cl | Methyl chloride | 1.078 | 1 | 3 |
| 1.078 | 1 | 4 | ||
| 1.078 | 1 | 5 | ||
| CH3Br | methyl bromide | 1.077 | 1 | 3 |
| 1.077 | 1 | 4 | ||
| 1.077 | 1 | 5 | ||
| C2H4 | Ethylene | 1.076 | 1 | 3 |
| 1.076 | 1 | 4 | ||
| 1.076 | 2 | 5 | ||
| 1.076 | 2 | 6 | ||
| CH2NH2+ | methyleneamine cation | 1.075 | 1 | 3 |
| 1.075 | 1 | 4 | ||
| CH3SH | Methanethiol | 1.082 | 1 | 4 |
| 1.081 | 1 | 5 | ||
| 1.081 | 1 | 6 | ||
| C2H5 | Ethyl radical | 1.091 | 1 | 3 |
| 1.085 | 1 | 4 | ||
| 1.085 | 1 | 5 | ||
| 1.075 | 2 | 6 | ||
| 1.075 | 2 | 7 | ||
| CH3NH2 | methyl amine | 1.091 | 1 | 3 |
| 1.084 | 1 | 4 | ||
| 1.084 | 1 | 5 | ||
| C2H6 | Ethane | 1.086 | 1 | 3 |
| 1.086 | 1 | 4 | ||
| 1.086 | 1 | 5 | ||
| 1.086 | 2 | 6 | ||
| 1.086 | 2 | 7 | ||
| 1.086 | 2 | 8 | ||
| HCNO | fulminic acid | 1.055 | 3 | 4 |
| HCCO | ketenyl radical | 1.055 | 2 | 4 |
| HCCF | Fluoroacetylene | 1.055 | 2 | 4 |
| HCOOH | Formic acid | 1.083 | 1 | 4 |
| C2H2O | Oxirene | 1.062 | 2 | 4 |
| 1.062 | 3 | 5 | ||
| CH2F2 | Methane, difluoro- | 1.078 | 1 | 2 |
| 1.078 | 1 | 3 | ||
| CH2Br2 | dibromomethane | 1.073 | 1 | 2 |
| 1.073 | 1 | 3 | ||
| C3H3 | Propargyl radical | 1.074 | 1 | 4 |
| 1.074 | 1 | 5 | ||
| 1.057 | 3 | 6 | ||
| CH3CN | Acetonitrile | 1.082 | 1 | 4 |
| 1.082 | 1 | 5 | ||
| 1.082 | 1 | 6 | ||
| CH3OO | methylperoxy radical | 1.080 | 1 | 4 |
| 1.081 | 1 | 5 | ||
| 1.081 | 1 | 6 | ||
| CH3CO | Acetyl radical | 1.084 | 1 | 4 |
| 1.084 | 1 | 5 | ||
| 1.084 | 1 | 6 | ||
| CH2CHF | Ethene, fluoro- | 1.072 | 1 | 4 |
| 1.074 | 2 | 5 | ||
| 1.073 | 2 | 6 | ||
| CH3CCH | propyne | 1.084 | 1 | 5 |
| 1.084 | 1 | 6 | ||
| 1.084 | 1 | 7 | ||
| 1.057 | 3 | 4 | ||
| CH2CCH2 | allene | 1.076 | 2 | 4 |
| 1.076 | 2 | 5 | ||
| 1.076 | 3 | 6 | ||
| 1.076 | 3 | 7 | ||
| CH3CHO | Acetaldehyde | 1.095 | 1 | 4 |
| 1.082 | 2 | 5 | ||
| 1.087 | 2 | 6 | ||
| 1.087 | 2 | 7 | ||
| C2H4S | Thiirane | 1.075 | 2 | 4 |
| 1.075 | 2 | 5 | ||
| 1.075 | 3 | 6 | ||
| 1.075 | 3 | 7 | ||
| CH3CHS | Thioacetaldehyde | 1.081 | 1 | 4 |
| 1.080 | 2 | 5 | ||
| 1.088 | 2 | 6 | ||
| 1.088 | 2 | 7 | ||
| C3H5 | Allyl radical | 1.078 | 1 | 2 |
| 1.074 | 3 | 5 | ||
| 1.076 | 3 | 7 | ||
| 1.074 | 4 | 6 | ||
| 1.076 | 4 | 8 | ||
| C2H5Br | Ethyl bromide | 1.087 | 1 | 6 |
| 1.083 | 1 | 7 | ||
| 1.083 | 1 | 8 | ||
| 1.078 | 2 | 4 | ||
| 1.078 | 2 | 5 | ||
| CH3CH2SH | ethanethiol | 1.085 | 1 | 4 |
| 1.084 | 1 | 5 | ||
| 1.084 | 1 | 6 | ||
| 1.082 | 2 | 7 | ||
| 1.082 | 2 | 8 | ||
| CH3SCH3 | Dimethyl sulfide | 1.082 | 2 | 4 |
| 1.083 | 2 | 6 | ||
| 1.083 | 2 | 7 | ||
| 1.082 | 3 | 5 | ||
| 1.083 | 3 | 8 | ||
| 1.083 | 3 | 9 | ||
| CH3CHCH3 | Isopropyl radical | 1.078 | 1 | 4 |
| 1.087 | 2 | 5 | ||
| 1.092 | 2 | 7 | ||
| 1.085 | 2 | 8 | ||
| 1.087 | 3 | 6 | ||
| 1.092 | 3 | 9 | ||
| 1.085 | 3 | 10 | ||
| C3H7 | n-Propyl radical | 1.076 | 1 | 9 |
| 1.076 | 1 | 10 | ||
| 1.092 | 2 | 7 | ||
| 1.087 | 2 | 8 | ||
| 1.085 | 3 | 4 | ||
| 1.085 | 3 | 5 | ||
| 1.086 | 3 | 6 | ||
| C3H8 | Propane | 1.087 | 1 | 4 |
| 1.087 | 1 | 5 | ||
| 1.086 | 2 | 6 | ||
| 1.087 | 2 | 8 | ||
| 1.087 | 2 | 9 | ||
| 1.086 | 3 | 7 | ||
| 1.087 | 3 | 10 | ||
| 1.087 | 3 | 11 | ||
| CHF3 | Methane, trifluoro- | 1.074 | 1 | 2 |
| C4H2 | Diacetylene | 1.057 | 3 | 5 |
| 1.057 | 4 | 6 | ||
| C2H2O2 | Ethanedial | 1.091 | 1 | 3 |
| 1.091 | 2 | 4 | ||
| C3H3N+ | acrylonitrile cation | 1.077 | 3 | 4 |
| 1.076 | 5 | 6 | ||
| 1.075 | 5 | 7 | ||
| C3H4O | Cyclopropanone | 1.077 | 3 | 5 |
| 1.077 | 3 | 6 | ||
| 1.077 | 4 | 7 | ||
| 1.077 | 4 | 8 | ||
| C2H4F2 | 1,2-difluoroethane | 1.083 | 1 | 5 |
| 1.082 | 1 | 6 | ||
| 1.083 | 2 | 7 | ||
| 1.082 | 2 | 8 | ||
| C4H8 | cyclobutane | 1.085 | 1 | 5 |
| 1.084 | 1 | 6 | ||
| 1.085 | 2 | 7 | ||
| 1.084 | 2 | 8 | ||
| 1.085 | 3 | 9 | ||
| 1.084 | 3 | 10 | ||
| 1.085 | 4 | 11 | ||
| 1.084 | 4 | 12 | ||
| CH3CH(CH3)CH3 | Isobutane | 1.089 | 1 | 2 |
| 1.087 | 3 | 6 | ||
| 1.086 | 3 | 9 | ||
| 1.086 | 3 | 10 | ||
| 1.087 | 4 | 7 | ||
| 1.086 | 4 | 11 | ||
| 1.086 | 4 | 12 | ||
| 1.087 | 5 | 8 | ||
| 1.086 | 5 | 13 | ||
| 1.086 | 5 | 14 | ||
| C4H5N | Pyrrole | 1.070 | 3 | 7 |
| 1.070 | 4 | 8 | ||
| 1.072 | 5 | 9 | ||
| 1.072 | 6 | 10 | ||
| CH3OCH2CN | Methoxyacetonitrile | 1.079 | 1 | 6 |
| 1.085 | 1 | 7 | ||
| 1.087 | 1 | 8 | ||
| 1.080 | 3 | 9 | ||
| 1.086 | 3 | 10 | ||
| C2H6O2S | Dimethyl sulfone | 1.082 | 4 | 6 |
| 1.081 | 4 | 8 | ||
| 1.081 | 4 | 9 | ||
| 1.082 | 5 | 7 | ||
| 1.081 | 5 | 10 | ||
| 1.081 | 5 | 11 | ||
| CH3CCl2CH3 | Propane, 2,2-dichloro- | 1.081 | 4 | 6 |
| 1.083 | 4 | 8 | ||
| 1.083 | 4 | 9 | ||
| 1.081 | 5 | 7 | ||
| 1.083 | 5 | 10 | ||
| 1.083 | 5 | 11 | ||
| C5H10 | Cyclopentane | 1.085 | 1 | 12 |
| 1.088 | 1 | 13 | ||
| 1.086 | 2 | 6 | ||
| 1.085 | 2 | 7 | ||
| 1.085 | 3 | 8 | ||
| 1.085 | 3 | 9 | ||
| 1.087 | 4 | 10 | ||
| 1.085 | 4 | 11 | ||
| 1.088 | 5 | 14 | ||
| 1.085 | 5 | 15 | ||
| C3H6O3 | 1,3,5-Trioxane | 1.076 | 1 | 7 |
| 1.091 | 1 | 8 | ||
| 1.076 | 2 | 9 | ||
| 1.091 | 2 | 10 | ||
| 1.076 | 3 | 11 | ||
| 1.091 | 3 | 12 | ||
| C3H6S3 | Carbonotrithioic acid, dimethyl ester | 1.079 | 5 | 7 |
| 1.082 | 5 | 9 | ||
| 1.079 | 5 | 10 | ||
| 1.079 | 6 | 8 | ||
| 1.079 | 6 | 11 | ||
| 1.082 | 6 | 12 | ||
| C5H10O | 3-Pentanone | 1.088 | 3 | 7 |
| 1.088 | 3 | 8 | ||
| 1.088 | 4 | 9 | ||
| 1.088 | 4 | 10 | ||
| 1.085 | 5 | 11 | ||
| 1.083 | 5 | 12 | ||
| 1.083 | 5 | 13 | ||
| 1.085 | 6 | 14 | ||
| 1.083 | 6 | 15 | ||
| 1.083 | 6 | 16 | ||
| C6H5CH2 | benzyl radical | 1.076 | 2 | 8 |
| 1.075 | 3 | 9 | ||
| 1.075 | 4 | 10 | ||
| 1.075 | 5 | 11 | ||
| 1.076 | 6 | 12 | ||
| 1.075 | 7 | 13 | ||
| 1.075 | 7 | 14 | ||
| C5H8O2 | Acetylacetone | 1.082 | 1 | 8 |
| 1.082 | 1 | 9 | ||
| 1.081 | 4 | 10 | ||
| 1.085 | 4 | 11 | ||
| 1.087 | 4 | 12 | ||
| 1.081 | 5 | 13 | ||
| 1.085 | 5 | 14 | ||
| 1.087 | 5 | 15 | ||
| C6H4F2 | 1,4-difluorobenzene | 1.074 | 3 | 9 |
| 1.074 | 4 | 10 | ||
| 1.074 | 5 | 11 | ||
| 1.074 | 6 | 12 | ||
| C6H5CHO | benzaldehyde | 1.074 | 2 | 10 |
| 1.075 | 3 | 11 | ||
| 1.075 | 4 | 12 | ||
| 1.075 | 5 | 13 | ||
| 1.077 | 6 | 14 | ||
| 1.095 | 7 | 9 | ||
| C8H14 | Bicyclo[2.2.2]octane | 1.087 | 1 | 9 |
| 1.087 | 2 | 10 | ||
| 1.086 | 3 | 11 | ||
| 1.086 | 3 | 12 | ||
| 1.086 | 4 | 13 | ||
| 1.086 | 4 | 14 | ||
| 1.086 | 5 | 15 | ||
| 1.086 | 5 | 16 | ||
| 1.086 | 6 | 17 | ||
| 1.086 | 6 | 18 | ||
| 1.086 | 7 | 19 | ||
| 1.086 | 7 | 20 | ||
| 1.086 | 8 | 21 | ||
| 1.086 | 8 | 22 | ||
| C10H8 | naphthalene | 1.076 | 1 | 11 |
| 1.075 | 2 | 12 | ||
| 1.075 | 3 | 13 | ||
| 1.076 | 4 | 14 | ||
| 1.076 | 5 | 15 | ||
| 1.075 | 6 | 16 | ||
| 1.075 | 7 | 17 | ||
| 1.076 | 8 | 18 |