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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 | |
CCSD(T)/Def2TZVPP
| 400 | |
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| 350 | |
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| 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 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | 5.50 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.108 | 0.243 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCNO | fulminic acid | 1.062 |
| Highest value | CH3CH2CH2CH3 | Butane | 4.717 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH | Methylidyne | 1.122 | 1 | 2 |
| C2H- | Ethynyl anion | 1.072 | 1 | 3 |
| HCN | Hydrogen cyanide | 1.068 | 1 | 2 |
| HCN+ | hydrogen cyanide cation | 1.092 | 1 | 2 |
| HCO- | formyl anion | 1.238 | 1 | 2 |
| HCO | Formyl radical | 1.120 | 1 | 2 |
| HCO+ | Formyl cation | 1.094 | 1 | 2 |
| C2H2+ | acetylene cation | 1.080 | 1 | 3 |
| 1.080 | 2 | 4 | ||
| H2CO- | formaldehyde anion | 1.117 | 2 | 3 |
| 1.117 | 2 | 4 | ||
| H2CO+ | formaldehyde cation | 1.113 | 2 | 3 |
| 1.113 | 2 | 4 | ||
| H2CS- | thioformaldehyde anion | 1.088 | 2 | 3 |
| 1.088 | 2 | 4 | ||
| H2CS | Thioformaldehyde | 1.087 | 2 | 3 |
| 1.087 | 2 | 4 | ||
| H2CSe | Selenoformaldehyde | 1.084 | 1 | 3 |
| 1.084 | 1 | 4 | ||
| CH2F | fluoromethyl radical | 1.079 | 1 | 3 |
| 1.079 | 1 | 4 | ||
| CH2F+ | fluoromethyl cation | 1.092 | 1 | 3 |
| 1.092 | 1 | 4 | ||
| CH2Cl+ | chloromethyl cation | 1.088 | 1 | 3 |
| 1.088 | 1 | 4 | ||
| CH2Cl | chloromethyl radical | 1.076 | 1 | 3 |
| 1.076 | 1 | 4 | ||
| CH2Br | bromomethyl radical | 1.076 | 1 | 3 |
| 1.076 | 1 | 4 | ||
| CH3Li | methyl lithium | 1.099 | 2 | 3 |
| 1.099 | 2 | 4 | ||
| 1.099 | 2 | 5 | ||
| C2H3 | vinyl | 1.079 | 1 | 3 |
| 1.091 | 2 | 4 | ||
| 1.085 | 2 | 5 | ||
| C2H3+ | vinyl cation | 1.282 | 1 | 2 |
| 1.282 | 1 | 3 | ||
| 1.079 | 2 | 4 | ||
| 1.079 | 3 | 5 | ||
| CH2NH | Methanimine | 1.092 | 1 | 3 |
| 1.088 | 1 | 4 | ||
| CH2NH+ | Methanimine cation | 1.102 | 1 | 3 |
| 1.096 | 1 | 4 | ||
| CHNH2 | aminomethylene | 1.108 | 1 | 3 |
| CH3F+ | methyl fluoride cation | 1.085 | 1 | 3 |
| 1.174 | 1 | 4 | ||
| 1.174 | 1 | 5 | ||
| CH3Cl | Methyl chloride | 1.086 | 1 | 3 |
| 1.086 | 1 | 4 | ||
| 1.086 | 1 | 5 | ||
| CH3Br | methyl bromide | 1.084 | 1 | 3 |
| 1.084 | 1 | 4 | ||
| 1.084 | 1 | 5 | ||
| CH3I | methyl iodide | 1.084 | 1 | 3 |
| 1.084 | 1 | 4 | ||
| 1.084 | 1 | 5 | ||
| CH3OH+ | Methyl alcohol cation | 1.083 | 1 | 3 |
| 1.115 | 1 | 4 | ||
| 1.115 | 1 | 5 | ||
| CH3NH2 | methyl amine | 1.097 | 1 | 3 |
| 1.091 | 1 | 4 | ||
| 1.091 | 1 | 5 | ||
| HCNO | fulminic acid | 1.062 | 3 | 4 |
| HCCO | ketenyl radical | 1.074 | 2 | 4 |
| CHF2 | difluoromethyl radical | 1.086 | 1 | 2 |
| CHF2+ | difluoromethyl cation | 1.093 | 1 | 2 |
| HCCF | Fluoroacetylene | 1.062 | 2 | 4 |
| CHCl2+ | dichloromethyl cation | 1.088 | 1 | 2 |
| CHFCl | Chlorofluoromethyl radical | 1.082 | 1 | 2 |
| CHFCl+ | Chlorofluoromethyl cation | 1.090 | 1 | 2 |
| CHBr2 | dibromomethyl radical | 1.078 | 1 | 2 |
| HCOOH | Formic acid | 1.101 | 1 | 4 |
| C2H2O | Oxirene | 1.070 | 2 | 4 |
| 1.070 | 3 | 5 | ||
| CH2CO | Ketene | 1.078 | 1 | 4 |
| 1.078 | 1 | 5 | ||
| CH2CS | Thioketene | 1.082 | 1 | 4 |
| 1.082 | 1 | 5 | ||
| CH2F2 | Methane, difluoro- | 1.089 | 1 | 2 |
| 1.089 | 1 | 3 | ||
| CH2Cl2 | Methylene chloride | 1.083 | 1 | 2 |
| 1.083 | 1 | 3 | ||
| CH2Br2 | dibromomethane | 1.082 | 1 | 2 |
| 1.082 | 1 | 3 | ||
| CH2BrCl | Methane, bromochloro- | 1.083 | 1 | 4 |
| 1.083 | 1 | 5 | ||
| CH2I2 | Diiodomethane | 1.082 | 1 | 4 |
| 1.082 | 1 | 5 | ||
| CH2FI | fluoroiodomethane | 1.085 | 1 | 4 |
| 1.085 | 1 | 5 | ||
| CH2BrI | bromoiodomethane | 1.082 | 1 | 4 |
| 1.082 | 1 | 5 | ||
| CH2ClI | chloroiodomethane | 1.083 | 1 | 4 |
| 1.083 | 1 | 5 | ||
| CH3CN- | acetonitrile anion | 1.095 | 1 | 4 |
| 1.100 | 1 | 5 | ||
| 1.100 | 1 | 6 | ||
| CH3CN | Acetonitrile | 1.089 | 1 | 4 |
| 1.089 | 1 | 5 | ||
| 1.089 | 1 | 6 | ||
| CHNCH2 | 2H-Azirine | 1.080 | 2 | 4 |
| 1.083 | 3 | 5 | ||
| 1.083 | 3 | 6 | ||
| HCNCH2+ | 2H-Azirine cation | 1.084 | 2 | 4 |
| 1.082 | 3 | 5 | ||
| 1.082 | 3 | 6 | ||
| CHNHCH | 1H-Azirine | 1.072 | 2 | 5 |
| 1.072 | 3 | 6 | ||
| HCCNH2 | Ethynamine | 1.062 | 1 | 4 |
| HOCHNH | hydroxymethylimine | 1.093 | 1 | 4 |
| CH2COH+ | ketene, protonated | 1.088 | 1 | 4 |
| 1.088 | 1 | 5 | ||
| CHSNH2 | thioformamide | 1.089 | 1 | 4 |
| NHCHSH | Methanimidothioic acid | 1.092 | 2 | 5 |
| CH2CHF | Ethene, fluoro- | 1.082 | 1 | 4 |
| 1.081 | 2 | 5 | ||
| 1.080 | 2 | 6 | ||
| CH2FOH | fluoromethanol | 1.092 | 1 | 4 |
| 1.087 | 1 | 5 | ||
| CH3MgBr | Methyl Magnesium Bromide | 1.094 | 1 | 4 |
| 1.094 | 1 | 5 | ||
| 1.094 | 1 | 6 | ||
| C2H3I | Vinyl iodide | 1.081 | 1 | 4 |
| 1.082 | 2 | 5 | ||
| 1.084 | 2 | 6 | ||
| CH3CCH | propyne | 1.064 | 3 | 4 |
| 1.091 | 1 | 5 | ||
| 1.091 | 1 | 6 | ||
| 1.091 | 1 | 7 | ||
| CH2CCH2 | allene | 1.083 | 2 | 4 |
| 1.083 | 2 | 5 | ||
| 1.083 | 3 | 6 | ||
| 1.083 | 3 | 7 | ||
| C3H4 | cyclopropene | 1.075 | 2 | 4 |
| 1.075 | 3 | 5 | ||
| 1.087 | 1 | 6 | ||
| 1.087 | 1 | 7 | ||
| CH3CHO | Acetaldehyde | 1.107 | 1 | 4 |
| 1.088 | 2 | 5 | ||
| 1.093 | 2 | 6 | ||
| 1.093 | 2 | 7 | ||
| CH3CHO+ | acetaldehyde cation | 1.112 | 1 | 4 |
| 1.086 | 2 | 5 | ||
| 1.094 | 2 | 6 | ||
| 1.094 | 2 | 7 | ||
| C2H4O | Ethylene oxide | 1.084 | 2 | 4 |
| 1.084 | 2 | 5 | ||
| 1.084 | 3 | 6 | ||
| 1.084 | 3 | 7 | ||
| C2H4O+ | ethylene oxide cation | 1.088 | 2 | 4 |
| 1.088 | 2 | 5 | ||
| 1.088 | 3 | 6 | ||
| 1.088 | 3 | 7 | ||
| NH2CHOH+ | Formamide, O-protonated | 1.084 | 1 | 4 |
| C2H4S | Thiirane | 1.082 | 2 | 4 |
| 1.082 | 2 | 5 | ||
| 1.082 | 3 | 6 | ||
| 1.082 | 3 | 7 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.088 | 1 | 5 |
| 1.092 | 1 | 6 | ||
| 1.089 | 1 | 7 | ||
| HSCH2SH | Methanedithiol | 1.088 | 1 | 4 |
| 1.088 | 1 | 5 | ||
| C2H5Br | Ethyl bromide | 1.087 | 2 | 4 |
| 1.087 | 2 | 5 | ||
| 1.093 | 1 | 6 | ||
| 1.090 | 1 | 7 | ||
| 1.090 | 1 | 8 | ||
| C2H5I | Ethyl iodide | 1.087 | 1 | 4 |
| 1.087 | 1 | 5 | ||
| 1.094 | 2 | 6 | ||
| 1.090 | 2 | 7 | ||
| 1.090 | 2 | 8 | ||
| CH2CHCH3 | Propene | 1.085 | 3 | 4 |
| 1.083 | 3 | 5 | ||
| 1.087 | 2 | 6 | ||
| 1.091 | 1 | 7 | ||
| 1.093 | 1 | 8 | ||
| 1.093 | 1 | 9 | ||
| CH3CH2SH | ethanethiol | 1.093 | 1 | 4 |
| 1.092 | 1 | 5 | ||
| 1.091 | 1 | 6 | ||
| 1.090 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| CH3SCH3 | Dimethyl sulfide | 1.089 | 2 | 4 |
| 1.089 | 3 | 5 | ||
| 1.091 | 2 | 6 | ||
| 1.091 | 2 | 7 | ||
| 1.091 | 3 | 8 | ||
| 1.091 | 3 | 9 | ||
| CH3SCH3+ | dimethyl sulfide cation | 1.088 | 2 | 4 |
| 1.088 | 3 | 5 | ||
| 1.093 | 2 | 6 | ||
| 1.093 | 2 | 7 | ||
| 1.093 | 3 | 8 | ||
| 1.093 | 3 | 9 | ||
| CH3CHCH3 | Isopropyl radical | 1.083 | 1 | 4 |
| 1.095 | 2 | 5 | ||
| 1.095 | 3 | 6 | ||
| 1.100 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| 1.100 | 3 | 9 | ||
| 1.091 | 3 | 10 | ||
| C3H7 | n-Propyl radical | 1.092 | 3 | 4 |
| 1.092 | 3 | 5 | ||
| 1.093 | 3 | 6 | ||
| 1.101 | 2 | 7 | ||
| 1.095 | 2 | 8 | ||
| 1.082 | 1 | 9 | ||
| 1.083 | 1 | 10 | ||
| CHF3 | Methane, trifluoro- | 1.086 | 1 | 2 |
| CHBrCl2 | Methane, bromodichloro- | 1.081 | 1 | 2 |
| CHBrF2 | Methane, bromodifluoro- | 1.085 | 1 | 2 |
| CHBr2F | dibromofluoromethane | 1.082 | 1 | 2 |
| CHFClI | fluorochloroiodomethane | 1.083 | 1 | 2 |
| H2CNCN | cyanamide, methylene | 1.084 | 1 | 5 |
| 1.089 | 1 | 6 | ||
| C2H2O2 | Ethanedial | 1.103 | 1 | 3 |
| 1.103 | 2 | 4 | ||
| C3H2O | Propadienal | 1.087 | 1 | 5 |
| 1.085 | 1 | 6 | ||
| CH3NO2 | Methane, nitro- | 1.088 | 1 | 3 |
| 1.085 | 1 | 4 | ||
| 1.085 | 1 | 5 | ||
| HOCH2CN | cyanomethanol | 1.094 | 1 | 4 |
| 1.089 | 1 | 5 | ||
| CH3NCO | methylisocyante | 1.087 | 1 | 5 |
| 1.090 | 1 | 6 | ||
| 1.090 | 1 | 7 | ||
| CH2CHCHO | Acrolein | 1.107 | 1 | 5 |
| 1.084 | 2 | 6 | ||
| 1.082 | 3 | 7 | ||
| 1.085 | 3 | 8 | ||
| CH3CHF2 | Ethane, 1,1-difluoro- | 1.090 | 1 | 3 |
| 1.090 | 2 | 6 | ||
| 1.089 | 2 | 7 | ||
| 1.089 | 2 | 8 | ||
| C2H4F2 | 1,2-difluoroethane | 1.093 | 1 | 5 |
| 1.091 | 1 | 6 | ||
| 1.093 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.086 | 1 | 5 |
| 1.086 | 1 | 6 | ||
| 1.086 | 2 | 7 | ||
| 1.086 | 2 | 8 | ||
| C2H5CN | ethyl cyanide | 1.090 | 1 | 5 |
| 1.090 | 1 | 6 | ||
| 1.090 | 1 | 7 | ||
| 1.092 | 2 | 8 | ||
| 1.092 | 2 | 9 | ||
| CH3C(OH)=NH | Ethaninidic acid | 1.088 | 2 | 5 |
| 1.091 | 2 | 6 | ||
| 1.091 | 2 | 7 | ||
| CH2FCH2OH | 2-fluoroethanol | 1.091 | 1 | 5 |
| 1.096 | 1 | 6 | ||
| 1.092 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| CH2CHCH2F | Allyl Fluoride | 1.082 | 3 | 5 |
| 1.082 | 3 | 6 | ||
| 1.086 | 2 | 7 | ||
| 1.094 | 1 | 8 | ||
| 1.094 | 1 | 9 | ||
| H2NCHCHNH2 | diaminoethylene | 1.086 | 1 | 5 |
| 1.086 | 2 | 6 | ||
| CH3CH2CHO | Propanal | 1.090 | 1 | 5 |
| 1.090 | 1 | 6 | ||
| 1.090 | 1 | 7 | ||
| 1.096 | 2 | 8 | ||
| 1.096 | 2 | 9 | ||
| 1.107 | 3 | 10 | ||
| CH3CHFCH3 | 2-Fluoropropane | 1.093 | 1 | 3 |
| 1.092 | 5 | 7 | ||
| 1.090 | 4 | 8 | ||
| 1.090 | 5 | 9 | ||
| 1.092 | 4 | 10 | ||
| 1.092 | 5 | 11 | ||
| CH2FCH2CH3 | 1-Fluoropropane | 1.091 | 1 | 5 |
| 1.093 | 1 | 6 | ||
| 1.093 | 2 | 7 | ||
| 1.095 | 2 | 8 | ||
| 1.091 | 3 | 9 | ||
| 1.091 | 3 | 10 | ||
| 1.093 | 3 | 11 | ||
| CH2CHCH2CH3 | 1-Butene | 1.088 | 3 | 5 |
| 1.092 | 1 | 6 | ||
| 1.092 | 1 | 7 | ||
| 1.093 | 1 | 8 | ||
| 1.095 | 2 | 9 | ||
| 1.094 | 2 | 10 | ||
| 1.085 | 4 | 11 | ||
| 1.083 | 4 | 12 | ||
| CH3CH2CH2CH3 | Butane | 1.095 | 1 | 5 |
| 1.095 | 1 | 6 | ||
| 1.095 | 2 | 7 | ||
| 1.095 | 2 | 8 | ||
| 1.092 | 3 | 9 | ||
| 4.223 | 4 | 10 | ||
| 1.093 | 3 | 11 | ||
| 4.717 | 3 | 12 | ||
| 1.093 | 4 | 13 | ||
| 1.093 | 4 | 14 | ||
| CHOOCHO | diformyl ether | 1.098 | 2 | 6 |
| CHCl2CHO | dichloroacetaldehyde | 1.088 | 1 | 3 |
| 1.103 | 2 | 7 | ||
| CH2ClCCCl | 1,3-dichloropropyne | 1.088 | 3 | 6 |
| 1.088 | 3 | 7 | ||
| C2H2N2O | Furazan | 1.077 | 4 | 6 |
| 1.077 | 5 | 7 | ||
| C3H3NS | Thiazole | 1.080 | 2 | 6 |
| 1.077 | 3 | 7 | ||
| 1.080 | 5 | 8 | ||
| CHF2CH2F | Ethane, 1,1,2-trifluoro | 1.090 | 1 | 6 |
| 1.090 | 1 | 7 | ||
| 1.090 | 2 | 8 | ||
| C5H4 | pentatetraene | 1.084 | 4 | 6 |
| 1.084 | 4 | 7 | ||
| 1.084 | 5 | 8 | ||
| 1.084 | 5 | 9 | ||
| C4H4Se | selenophene | 1.078 | 2 | 6 |
| 1.078 | 3 | 7 | ||
| 1.082 | 4 | 8 | ||
| 1.082 | 5 | 9 | ||
| C4H5N | Pyrrole | 1.077 | 3 | 7 |
| 1.077 | 4 | 8 | ||
| 1.078 | 5 | 9 | ||
| 1.078 | 6 | 10 | ||
| CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 1.083 | 1 | 6 |
| 1.080 | 1 | 7 | ||
| 1.085 | 3 | 8 | ||
| 1.082 | 4 | 9 | ||
| 1.082 | 4 | 10 | ||
| C2H6O2S | Dimethyl sulfone | 1.090 | 4 | 6 |
| 1.090 | 5 | 7 | ||
| 1.088 | 4 | 8 | ||
| 1.088 | 4 | 9 | ||
| 1.088 | 5 | 10 | ||
| 1.088 | 5 | 11 | ||
| CH2FCH2CH2F | 1,3-difluoropropane | 1.094 | 1 | 6 |
| 1.094 | 1 | 7 | ||
| 1.091 | 2 | 8 | ||
| 1.091 | 2 | 9 | ||
| 1.091 | 3 | 10 | ||
| 1.091 | 3 | 11 | ||
| C5H8 | Bicyclo[1.1.1]pentane | 1.089 | 1 | 6 |
| 1.089 | 5 | 7 | ||
| 1.092 | 2 | 8 | ||
| 1.092 | 2 | 9 | ||
| 1.092 | 3 | 10 | ||
| 1.092 | 3 | 11 | ||
| 1.092 | 4 | 12 | ||
| 1.092 | 4 | 13 | ||
| C4H10O | Methyl propyl ether | 1.089 | 1 | 6 |
| 1.097 | 1 | 7 | ||
| 1.097 | 1 | 8 | ||
| 1.101 | 3 | 9 | ||
| 1.101 | 3 | 10 | ||
| 1.093 | 4 | 11 | ||
| 1.093 | 4 | 12 | ||
| 1.093 | 5 | 13 | ||
| 1.093 | 5 | 14 | ||
| 1.091 | 5 | 15 | ||
| C6H6 | Prismane | 1.080 | 1 | 7 |
| 1.080 | 2 | 8 | ||
| 1.080 | 3 | 9 | ||
| 1.080 | 4 | 10 | ||
| 1.080 | 5 | 11 | ||
| 1.080 | 6 | 12 | ||
| C6H6 | 1,2,4,5-Hexatetraene | 1.085 | 1 | 7 |
| 1.085 | 2 | 8 | ||
| 1.084 | 5 | 9 | ||
| 1.084 | 5 | 10 | ||
| 1.084 | 6 | 11 | ||
| 1.084 | 6 | 12 | ||
| C3H6O3 | 1,3,5-Trioxane | 1.085 | 1 | 7 |
| 1.102 | 1 | 8 | ||
| 1.085 | 2 | 9 | ||
| 1.102 | 2 | 10 | ||
| 1.085 | 3 | 11 | ||
| 1.102 | 3 | 12 | ||
| C5H10O | 3-Pentanone | 1.096 | 3 | 7 |
| 1.096 | 3 | 8 | ||
| 1.096 | 4 | 9 | ||
| 1.096 | 4 | 10 | ||
| 1.091 | 5 | 11 | ||
| 1.090 | 5 | 12 | ||
| 1.090 | 5 | 13 | ||
| 1.091 | 6 | 14 | ||
| 1.090 | 6 | 15 | ||
| 1.090 | 6 | 16 | ||
| CH(CN)3 | tricyanomethane | 1.095 | 1 | 2 |