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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 | |
MP2/daug-cc-pVDZ
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| 350 | |
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| 200 | |
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| 50 | |
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| 0 | |
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| 1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.124 | 0.216 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCNO | fulminic acid | 1.069 |
| Highest value | C4H6 | 1-Methylcyclopropene | 4.252 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH | Methylidyne | 1.130 | 1 | 2 |
| CH2- | methylene anion | 1.131 | 1 | 2 |
| 1.131 | 1 | 3 | ||
| CH3- | methyl anion | 1.108 | 1 | 2 |
| 1.108 | 1 | 3 | ||
| 1.108 | 1 | 4 | ||
| CH3 | Methyl radical | 1.087 | 1 | 2 |
| 1.087 | 1 | 3 | ||
| 1.087 | 1 | 4 | ||
| CH4 | Methane | 1.098 | 1 | 2 |
| 1.098 | 1 | 3 | ||
| 1.098 | 1 | 4 | ||
| 1.098 | 1 | 5 | ||
| C2H- | Ethynyl anion | 1.083 | 1 | 3 |
| HCN | Hydrogen cyanide | 1.077 | 1 | 2 |
| HCO | Formyl radical | 1.130 | 1 | 2 |
| HCO+ | Formyl cation | 1.102 | 1 | 2 |
| C2H2 | Acetylene | 1.074 | 1 | 3 |
| 1.074 | 2 | 4 | ||
| C2H2+ | acetylene cation | 1.089 | 1 | 3 |
| 1.089 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.111 | 2 | 3 |
| 1.111 | 2 | 4 | ||
| H2CO+ | formaldehyde cation | 1.117 | 2 | 3 |
| 1.117 | 2 | 4 | ||
| H2CS | Thioformaldehyde | 1.098 | 2 | 3 |
| 1.098 | 2 | 4 | ||
| H2CSe | Selenoformaldehyde | 1.096 | 1 | 3 |
| 1.096 | 1 | 4 | ||
| CH2F+ | fluoromethyl cation | 1.101 | 1 | 3 |
| 1.101 | 1 | 4 | ||
| CH2Cl+ | chloromethyl cation | 1.098 | 1 | 3 |
| 1.098 | 1 | 4 | ||
| CH2Cl | chloromethyl radical | 1.086 | 1 | 3 |
| 1.086 | 1 | 4 | ||
| CH2Br | bromomethyl radical | 1.086 | 1 | 3 |
| 1.086 | 1 | 4 | ||
| CH3Li | methyl lithium | 1.108 | 2 | 3 |
| 1.108 | 2 | 4 | ||
| 1.108 | 2 | 5 | ||
| C2H3+ | vinyl cation | 1.293 | 1 | 2 |
| 1.293 | 1 | 3 | ||
| 1.088 | 2 | 4 | ||
| 1.088 | 3 | 5 | ||
| CH2NH | Methanimine | 1.101 | 1 | 3 |
| 1.097 | 1 | 4 | ||
| CH2NH+ | Methanimine cation | 1.109 | 1 | 3 |
| 1.103 | 1 | 4 | ||
| CHNH2 | aminomethylene | 1.117 | 1 | 3 |
| CH3F | Methyl fluoride | 1.098 | 1 | 3 |
| 1.098 | 1 | 4 | ||
| 1.098 | 1 | 5 | ||
| CH3F+ | methyl fluoride cation | 1.094 | 1 | 3 |
| 1.180 | 1 | 4 | ||
| 1.180 | 1 | 5 | ||
| CH3Cl | Methyl chloride | 1.096 | 1 | 3 |
| 1.096 | 1 | 4 | ||
| 1.096 | 1 | 5 | ||
| CH3Cl+ | Methyl chloride cation | 1.116 | 1 | 3 |
| 1.097 | 1 | 4 | ||
| 1.097 | 1 | 5 | ||
| CH3Br | methyl bromide | 1.096 | 1 | 3 |
| 1.096 | 1 | 4 | ||
| 1.096 | 1 | 5 | ||
| C2H4 | Ethylene | 1.092 | 1 | 3 |
| 1.092 | 1 | 4 | ||
| 1.092 | 2 | 5 | ||
| 1.092 | 2 | 6 | ||
| CH3OH+ | Methyl alcohol cation | 1.091 | 1 | 3 |
| 1.119 | 1 | 4 | ||
| 1.119 | 1 | 5 | ||
| CH3SH | Methanethiol | 1.099 | 1 | 4 |
| 1.097 | 1 | 5 | ||
| 1.097 | 1 | 6 | ||
| CH3NH2 | methyl amine | 1.105 | 1 | 3 |
| 1.100 | 1 | 4 | ||
| 1.100 | 1 | 5 | ||
| C2H6 | Ethane | 1.101 | 1 | 3 |
| 1.101 | 1 | 4 | ||
| 1.101 | 1 | 5 | ||
| 1.101 | 2 | 6 | ||
| 1.101 | 2 | 7 | ||
| 1.101 | 2 | 8 | ||
| HCNO | fulminic acid | 1.069 | 3 | 4 |
| HCCO | ketenyl radical | 1.090 | 2 | 4 |
| CHF2 | difluoromethyl radical | 1.096 | 1 | 2 |
| CHF2+ | difluoromethyl cation | 1.101 | 1 | 2 |
| HCCF | Fluoroacetylene | 1.071 | 2 | 4 |
| CHCl2+ | dichloromethyl cation | 1.099 | 1 | 2 |
| CHFCl | Chlorofluoromethyl radical | 1.093 | 1 | 2 |
| CHFCl+ | Chlorofluoromethyl cation | 1.101 | 1 | 2 |
| HCOOH | Formic acid | 1.103 | 1 | 4 |
| C2H2O | Oxirene | 1.080 | 2 | 4 |
| 1.080 | 3 | 5 | ||
| CH2CO | Ketene | 1.087 | 1 | 4 |
| 1.087 | 1 | 5 | ||
| CH2CS | Thioketene | 1.092 | 1 | 4 |
| 1.092 | 1 | 5 | ||
| CH2F2 | Methane, difluoro- | 1.097 | 1 | 2 |
| 1.097 | 1 | 3 | ||
| CH2Cl2 | Methylene chloride | 1.094 | 1 | 2 |
| 1.094 | 1 | 3 | ||
| CH2Br2 | dibromomethane | 1.094 | 1 | 2 |
| 1.094 | 1 | 3 | ||
| CH2BrCl | Methane, bromochloro- | 1.094 | 1 | 4 |
| 1.094 | 1 | 5 | ||
| CH3CN- | acetonitrile anion | 1.099 | 1 | 4 |
| 1.099 | 1 | 5 | ||
| 1.099 | 1 | 6 | ||
| CH3CN | Acetonitrile | 1.098 | 1 | 4 |
| 1.098 | 1 | 5 | ||
| 1.098 | 1 | 6 | ||
| HCNCH2+ | 2H-Azirine cation | 1.093 | 2 | 4 |
| 1.092 | 3 | 5 | ||
| 1.092 | 3 | 6 | ||
| NHCHSH | Methanimidothioic acid | 1.102 | 2 | 5 |
| CH2CHF | Ethene, fluoro- | 1.091 | 1 | 4 |
| 1.090 | 2 | 5 | ||
| 1.089 | 2 | 6 | ||
| CH2FOH | fluoromethanol | 1.100 | 1 | 4 |
| 1.096 | 1 | 5 | ||
| CH3MgBr | Methyl Magnesium Bromide | 1.104 | 1 | 4 |
| 1.104 | 1 | 5 | ||
| 1.104 | 1 | 6 | ||
| CH3CCH | propyne | 1.100 | 1 | 5 |
| 1.100 | 1 | 6 | ||
| 1.100 | 1 | 7 | ||
| 1.073 | 3 | 4 | ||
| CH2CCH2 | allene | 1.093 | 2 | 4 |
| 1.093 | 2 | 5 | ||
| 1.093 | 3 | 6 | ||
| 1.093 | 3 | 7 | ||
| C3H4 | cyclopropene | 1.097 | 1 | 6 |
| 1.097 | 1 | 7 | ||
| 1.085 | 2 | 4 | ||
| 1.085 | 3 | 5 | ||
| CH3CHO | Acetaldehyde | 1.116 | 1 | 4 |
| 1.097 | 2 | 5 | ||
| 1.102 | 2 | 6 | ||
| 1.102 | 2 | 7 | ||
| CH3CHO+ | acetaldehyde cation | 1.117 | 1 | 4 |
| 1.095 | 2 | 5 | ||
| 1.104 | 2 | 6 | ||
| 1.104 | 2 | 7 | ||
| C2H4O | Ethylene oxide | 1.093 | 2 | 4 |
| 1.093 | 2 | 5 | ||
| 1.093 | 3 | 6 | ||
| 1.093 | 3 | 7 | ||
| C2H4O+ | ethylene oxide cation | 1.096 | 2 | 4 |
| 1.096 | 2 | 5 | ||
| 1.096 | 3 | 6 | ||
| 1.096 | 3 | 7 | ||
| NH2CHOH+ | Formamide, O-protonated | 1.093 | 1 | 4 |
| C2H4S | Thiirane | 1.092 | 2 | 4 |
| 1.092 | 2 | 5 | ||
| 1.092 | 3 | 6 | ||
| 1.092 | 3 | 7 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.098 | 1 | 5 |
| 1.102 | 1 | 6 | ||
| 1.099 | 1 | 7 | ||
| HSCH2SH | Methanedithiol | 1.099 | 1 | 4 |
| 1.099 | 1 | 5 | ||
| CH3CHS | Thioacetaldehyde | 1.102 | 1 | 4 |
| 1.098 | 2 | 5 | ||
| 1.104 | 2 | 6 | ||
| 1.104 | 2 | 7 | ||
| C2H5Br | Ethyl bromide | 1.103 | 1 | 6 |
| 1.099 | 1 | 7 | ||
| 1.099 | 1 | 8 | ||
| 1.097 | 2 | 4 | ||
| 1.097 | 2 | 5 | ||
| C3H6 | Cyclopropane | 1.090 | 1 | 7 |
| 1.090 | 1 | 4 | ||
| 1.090 | 2 | 5 | ||
| 1.090 | 2 | 8 | ||
| 1.090 | 3 | 9 | ||
| 1.090 | 3 | 6 | ||
| CH2CHCH3 | Propene | 1.100 | 1 | 7 |
| 1.102 | 1 | 8 | ||
| 1.102 | 1 | 9 | ||
| 1.096 | 2 | 6 | ||
| 1.094 | 3 | 4 | ||
| 1.092 | 3 | 5 | ||
| CH3CH2OH | Ethanol | 1.101 | 1 | 5 |
| 1.100 | 1 | 6 | ||
| 1.100 | 1 | 7 | ||
| 1.105 | 2 | 8 | ||
| 1.105 | 2 | 9 | ||
| CH3OCH3 | Dimethyl ether | 1.098 | 2 | 4 |
| 1.106 | 2 | 6 | ||
| 1.106 | 2 | 7 | ||
| 1.106 | 3 | 8 | ||
| 1.106 | 3 | 9 | ||
| 1.098 | 3 | 5 | ||
| CH3CH2SH | ethanethiol | 1.102 | 1 | 4 |
| 1.101 | 1 | 5 | ||
| 1.100 | 1 | 6 | ||
| 1.100 | 2 | 7 | ||
| 1.101 | 2 | 8 | ||
| CH3SCH3 | Dimethyl sulfide | 1.099 | 2 | 4 |
| 1.101 | 2 | 6 | ||
| 1.101 | 2 | 7 | ||
| 1.101 | 3 | 8 | ||
| 1.101 | 3 | 9 | ||
| 1.099 | 3 | 5 | ||
| C3H7 | n-Propyl radical | 1.090 | 1 | 9 |
| 1.091 | 1 | 10 | ||
| 1.109 | 2 | 7 | ||
| 1.104 | 2 | 8 | ||
| 1.101 | 3 | 4 | ||
| 1.101 | 3 | 5 | ||
| 1.101 | 3 | 6 | ||
| C3H8 | Propane | 1.103 | 1 | 4 |
| 1.103 | 1 | 5 | ||
| 1.101 | 2 | 6 | ||
| 1.102 | 2 | 8 | ||
| 1.102 | 2 | 9 | ||
| 1.102 | 3 | 10 | ||
| 1.102 | 3 | 11 | ||
| 1.101 | 3 | 7 | ||
| CHF3 | Methane, trifluoro- | 1.095 | 1 | 2 |
| CHBrCl2 | Methane, bromodichloro- | 1.094 | 1 | 2 |
| CHFClBr | fluorochlorobromomethane | 1.095 | 1 | 5 |
| CHBrF2 | Methane, bromodifluoro- | 1.096 | 1 | 2 |
| CHBr2F | dibromofluoromethane | 1.095 | 1 | 2 |
| H2CNCN | cyanamide, methylene | 1.093 | 1 | 5 |
| 1.099 | 1 | 6 | ||
| C2H2O2 | Ethanedial | 1.112 | 1 | 3 |
| 1.112 | 2 | 4 | ||
| C3H2O | Propadienal | 1.097 | 1 | 5 |
| 1.095 | 1 | 6 | ||
| CH3NCO | methylisocyante | 1.096 | 1 | 5 |
| 1.099 | 1 | 6 | ||
| 1.099 | 1 | 7 | ||
| CH2CHCHO | Acrolein | 1.117 | 1 | 5 |
| 1.093 | 2 | 6 | ||
| 1.092 | 3 | 7 | ||
| 1.094 | 3 | 8 | ||
| CH3CHF2 | Ethane, 1,1-difluoro- | 1.099 | 1 | 3 |
| 1.098 | 2 | 6 | ||
| 1.099 | 2 | 7 | ||
| 1.099 | 2 | 8 | ||
| C2H4F2 | 1,2-difluoroethane | 1.102 | 1 | 5 |
| 1.100 | 1 | 6 | ||
| 1.102 | 2 | 7 | ||
| 1.100 | 2 | 8 | ||
| C2H5CN | ethyl cyanide | 1.099 | 1 | 5 |
| 1.099 | 1 | 6 | ||
| 1.099 | 1 | 7 | ||
| 1.101 | 2 | 8 | ||
| 1.101 | 2 | 9 | ||
| CH3C(OH)=NH | Ethaninidic acid | 1.097 | 2 | 5 |
| 1.100 | 2 | 6 | ||
| 1.100 | 2 | 7 | ||
| CH3CSNH2 | Ethanethioamide | 1.095 | 3 | 5 |
| 1.103 | 3 | 6 | ||
| 1.103 | 3 | 7 | ||
| CH2CHCH2F | Allyl Fluoride | 1.101 | 1 | 8 |
| 1.100 | 1 | 9 | ||
| 1.095 | 2 | 7 | ||
| 1.092 | 3 | 5 | ||
| 1.094 | 3 | 6 | ||
| C4H6 | 1-Methylcyclopropene | 1.524 | 1 | 2 |
| 3.444 | 4 | 6 | ||
| 1.845 | 5 | 6 | ||
| 4.252 | 7 | 10 | ||
| 1.792 | 8 | 10 | ||
| 1.776 | 9 | 10 | ||
| H2NCHCHNH2 | diaminoethylene | 1.096 | 1 | 5 |
| 1.096 | 2 | 6 | ||
| CH3COCH3 | Acetone | 1.097 | 3 | 5 |
| 1.102 | 3 | 7 | ||
| 1.102 | 3 | 8 | ||
| 1.102 | 4 | 9 | ||
| 1.102 | 4 | 10 | ||
| 1.097 | 4 | 6 | ||
| CH3CH2CHO | Propanal | 1.099 | 1 | 5 |
| 1.099 | 1 | 6 | ||
| 1.099 | 1 | 7 | ||
| 1.106 | 2 | 8 | ||
| 1.106 | 2 | 9 | ||
| 1.117 | 3 | 10 | ||
| CH3SOCH3 | Dimethyl sulfoxide | 1.101 | 3 | 5 |
| 1.100 | 3 | 9 | ||
| 1.098 | 3 | 7 | ||
| 1.098 | 4 | 8 | ||
| 1.100 | 4 | 10 | ||
| 1.101 | 4 | 6 | ||
| CH2FCH2CH3 | 1-Fluoropropane | 1.100 | 1 | 5 |
| 1.102 | 1 | 6 | ||
| 1.102 | 2 | 7 | ||
| 1.104 | 2 | 8 | ||
| 1.100 | 3 | 9 | ||
| 1.099 | 3 | 10 | ||
| 1.102 | 3 | 11 | ||
| CH3CHClCH3 | Propane, 2-chloro- | 1.100 | 2 | 5 |
| 1.102 | 3 | 6 | ||
| 1.099 | 3 | 8 | ||
| 1.101 | 3 | 10 | ||
| 1.101 | 4 | 11 | ||
| 1.099 | 4 | 9 | ||
| 1.102 | 4 | 7 | ||
| C3H7OH | 1-Propanol | 1.101 | 1 | 5 |
| 1.102 | 1 | 6 | ||
| 1.099 | 1 | 7 | ||
| 1.103 | 2 | 8 | ||
| 1.103 | 2 | 9 | ||
| 1.106 | 3 | 10 | ||
| 1.104 | 3 | 11 | ||
| CHOOCHO | diformyl ether | 1.106 | 2 | 6 |
| C2H2N2O | Furazan | 1.086 | 4 | 6 |
| 1.086 | 5 | 7 | ||
| C3H3NO | Isoxazole | 1.086 | 1 | 6 |
| 1.088 | 2 | 7 | ||
| 1.086 | 3 | 8 | ||
| C3H3NS | Thiazole | 1.090 | 2 | 6 |
| 1.089 | 3 | 7 | ||
| 1.090 | 5 | 8 | ||
| CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.099 | 1 | 6 |
| 1.099 | 1 | 7 | ||
| 1.098 | 2 | 8 | ||
| C5H4 | pentatetraene | 1.094 | 4 | 6 |
| 1.094 | 4 | 7 | ||
| 1.094 | 5 | 8 | ||
| 1.094 | 5 | 9 | ||
| C4H4Se | selenophene | 1.090 | 2 | 6 |
| 1.090 | 3 | 7 | ||
| 1.092 | 4 | 8 | ||
| 1.092 | 5 | 9 | ||
| C3H2O3 | vinylene carbonate | 1.083 | 5 | 7 |
| 1.083 | 6 | 8 | ||
| C6H6 | Benzene | 1.093 | 1 | 7 |
| 1.093 | 2 | 8 | ||
| 1.093 | 3 | 9 | ||
| 1.093 | 4 | 10 | ||
| 1.093 | 5 | 11 | ||
| 1.093 | 6 | 12 | ||
| C6H6 | Prismane | 1.090 | 1 | 7 |
| 1.090 | 2 | 8 | ||
| 1.090 | 3 | 9 | ||
| 1.090 | 4 | 10 | ||
| 1.090 | 5 | 11 | ||
| 1.090 | 6 | 12 | ||
| C6H6 | Dewar Benzene | 1.533 | 2 | 7 |
| 1.533 | 2 | 8 | ||
| 1.363 | 5 | 8 | ||
| 1.093 | 5 | 9 | ||
| 1.093 | 6 | 10 | ||
| 1.363 | 6 | 7 | ||
| C4H8O2 | Ethyl acetate | 1.095 | 1 | 7 |
| 1.099 | 1 | 8 | ||
| 1.099 | 1 | 9 | ||
| 1.100 | 5 | 10 | ||
| 1.100 | 5 | 11 | ||
| 1.100 | 6 | 12 | ||
| 1.099 | 6 | 13 | ||
| 1.099 | 6 | 14 | ||
| C5H4O2 | furfural | 1.086 | 2 | 8 |
| 1.088 | 3 | 9 | ||
| 1.088 | 5 | 10 | ||
| 1.113 | 6 | 11 | ||
| C6H5CHO | benzaldehyde | 1.093 | 2 | 10 |
| 1.093 | 3 | 11 | ||
| 1.093 | 4 | 12 | ||
| 1.093 | 5 | 13 | ||
| 1.095 | 6 | 14 | ||
| 1.116 | 7 | 9 | ||
| C8H8 | cubane | 1.097 | 1 | 9 |
| 1.097 | 2 | 10 | ||
| 1.097 | 3 | 11 | ||
| 1.097 | 4 | 12 | ||
| 1.097 | 5 | 13 | ||
| 1.097 | 6 | 14 | ||
| 1.097 | 7 | 15 | ||
| 1.097 | 8 | 16 |