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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 | |
MP4/daug-cc-pVTZ
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| 1.06 | 1.08 | 1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.092 | 0.024 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | CH3CCH | propyne | 1.064 |
| Highest value | C2H3+ | vinyl cation | 1.283 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH3- | methyl anion | 1.101 | 1 | 2 |
| 1.101 | 1 | 3 | ||
| 1.101 | 1 | 4 | ||
| CH4 | Methane | 1.090 | 1 | 2 |
| 1.090 | 1 | 3 | ||
| 1.090 | 1 | 4 | ||
| 1.090 | 1 | 5 | ||
| C2H- | Ethynyl anion | 1.072 | 1 | 3 |
| HCN | Hydrogen cyanide | 1.068 | 1 | 2 |
| C2H2+ | acetylene cation | 1.079 | 1 | 3 |
| 1.079 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.104 | 2 | 3 |
| 1.104 | 2 | 4 | ||
| H2CO+ | formaldehyde cation | 1.111 | 2 | 3 |
| 1.111 | 2 | 4 | ||
| H2CS | Thioformaldehyde | 1.089 | 2 | 3 |
| 1.089 | 2 | 4 | ||
| CH2F+ | fluoromethyl cation | 1.094 | 1 | 3 |
| 1.094 | 1 | 4 | ||
| CH2Cl+ | chloromethyl cation | 1.089 | 1 | 3 |
| 1.089 | 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 | 1.100 | 2 | 3 |
| 1.100 | 2 | 4 | ||
| 1.100 | 2 | 5 | ||
| C2H3+ | vinyl cation | 1.283 | 1 | 2 |
| 1.283 | 1 | 3 | ||
| 1.079 | 2 | 4 | ||
| 1.079 | 3 | 5 | ||
| CH2NH | Methanimine | 1.093 | 1 | 3 |
| 1.089 | 1 | 4 | ||
| CH2NH+ | Methanimine cation | 1.102 | 1 | 3 |
| 1.096 | 1 | 4 | ||
| CHNH2 | aminomethylene | 1.109 | 1 | 3 |
| CH3F+ | methyl fluoride cation | 1.086 | 1 | 3 |
| 1.175 | 1 | 4 | ||
| 1.175 | 1 | 5 | ||
| CH3Cl | Methyl chloride | 1.087 | 1 | 3 |
| 1.087 | 1 | 4 | ||
| 1.087 | 1 | 5 | ||
| CH3Br | methyl bromide | 1.086 | 1 | 3 |
| 1.086 | 1 | 4 | ||
| 1.086 | 1 | 5 | ||
| C2H4 | Ethylene | 1.084 | 1 | 3 |
| 1.084 | 1 | 4 | ||
| 1.084 | 2 | 5 | ||
| 1.084 | 2 | 6 | ||
| CH3OH+ | Methyl alcohol cation | 1.084 | 1 | 3 |
| 1.112 | 1 | 4 | ||
| 1.112 | 1 | 5 | ||
| C2H6 | Ethane | 1.093 | 1 | 3 |
| 1.093 | 1 | 4 | ||
| 1.093 | 1 | 5 | ||
| 1.093 | 2 | 6 | ||
| 1.093 | 2 | 7 | ||
| 1.093 | 2 | 8 | ||
| HCCO | ketenyl radical | 1.079 | 2 | 4 |
| CHF2+ | difluoromethyl cation | 1.095 | 1 | 2 |
| CHCl2+ | dichloromethyl cation | 1.090 | 1 | 2 |
| CHFCl | Chlorofluoromethyl radical | 1.083 | 1 | 2 |
| CHFCl+ | Chlorofluoromethyl cation | 1.093 | 1 | 2 |
| HCOOH | Formic acid | 1.103 | 1 | 4 |
| C2H2O | Oxirene | 1.071 | 2 | 4 |
| 1.071 | 3 | 5 | ||
| CH2CO | Ketene | 1.079 | 1 | 4 |
| 1.079 | 1 | 5 | ||
| CH2CS | Thioketene | 1.083 | 1 | 4 |
| 1.083 | 1 | 5 | ||
| CH2Cl2 | Methylene chloride | 1.085 | 1 | 2 |
| 1.085 | 1 | 3 | ||
| CH2Br2 | dibromomethane | 1.084 | 1 | 2 |
| 1.084 | 1 | 3 | ||
| CH3CN- | acetonitrile anion | 1.091 | 1 | 4 |
| 1.091 | 1 | 5 | ||
| 1.091 | 1 | 6 | ||
| CH3CN | Acetonitrile | 1.090 | 1 | 4 |
| 1.090 | 1 | 5 | ||
| 1.090 | 1 | 6 | ||
| HCNCH2+ | 2H-Azirine cation | 1.086 | 2 | 4 |
| 1.083 | 3 | 5 | ||
| 1.083 | 3 | 6 | ||
| NHCHSH | Methanimidothioic acid | 1.094 | 2 | 5 |
| CH2FOH | fluoromethanol | 1.093 | 1 | 4 |
| 1.089 | 1 | 5 | ||
| CH3MgBr | Methyl Magnesium Bromide | 1.095 | 1 | 4 |
| 1.095 | 1 | 5 | ||
| 1.095 | 1 | 6 | ||
| CH3CCH | propyne | 1.092 | 1 | 5 |
| 1.092 | 1 | 6 | ||
| 1.092 | 1 | 7 | ||
| 1.064 | 3 | 4 | ||
| C3H4 | cyclopropene | 1.088 | 1 | 6 |
| 1.088 | 1 | 7 | ||
| 1.076 | 2 | 4 | ||
| 1.076 | 3 | 5 | ||
| CH3CHO | Acetaldehyde | 1.109 | 1 | 4 |
| 1.090 | 2 | 5 | ||
| 1.094 | 2 | 6 | ||
| 1.094 | 2 | 7 | ||
| CH3CHO+ | acetaldehyde cation | 1.111 | 1 | 4 |
| 1.087 | 2 | 5 | ||
| 1.096 | 2 | 6 | ||
| 1.096 | 2 | 7 | ||
| C2H4O | Ethylene oxide | 1.085 | 2 | 4 |
| 1.085 | 2 | 5 | ||
| 1.085 | 3 | 6 | ||
| 1.085 | 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 | 1.085 | 1 | 4 |
| C2H4S | Thiirane | 1.083 | 2 | 4 |
| 1.083 | 2 | 5 | ||
| 1.083 | 3 | 6 | ||
| 1.083 | 3 | 7 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.089 | 1 | 5 |
| 1.093 | 1 | 6 | ||
| 1.090 | 1 | 7 | ||
| HSCH2SH | Methanedithiol | 1.090 | 1 | 4 |
| 1.090 | 1 | 5 | ||
| CH2CHCH3 | Propene | 1.093 | 1 | 7 |
| 1.094 | 1 | 8 | ||
| 1.094 | 1 | 9 | ||
| 1.088 | 2 | 6 | ||
| 1.086 | 3 | 4 | ||
| 1.084 | 3 | 5 | ||
| CH3CH2SH | ethanethiol | 1.093 | 1 | 4 |
| 1.092 | 1 | 5 | ||
| 1.092 | 1 | 6 | ||
| 1.091 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| CHBrF2 | Methane, bromodifluoro- | 1.088 | 1 | 2 |
| CHBr2F | dibromofluoromethane | 1.086 | 1 | 2 |
| H2CNCN | cyanamide, methylene | 1.085 | 1 | 5 |
| 1.091 | 1 | 6 | ||
| C3H2O | Propadienal | 1.089 | 1 | 5 |
| 1.087 | 1 | 6 | ||
| C2H4F2 | 1,2-difluoroethane | 1.091 | 1 | 5 |
| 1.091 | 1 | 6 | ||
| 1.091 | 2 | 7 | ||
| 1.091 | 2 | 8 | ||
| CH2CHCH2F | Allyl Fluoride | 1.095 | 1 | 8 |
| 1.095 | 1 | 9 | ||
| 1.087 | 2 | 7 | ||
| 1.083 | 3 | 5 | ||
| 1.083 | 3 | 6 | ||
| CH3CH2CHO | Propanal | 1.092 | 1 | 5 |
| 1.092 | 1 | 6 | ||
| 1.092 | 1 | 7 | ||
| 1.098 | 2 | 8 | ||
| 1.098 | 2 | 9 | ||
| 1.110 | 3 | 10 | ||
| CHOOCHO | diformyl ether | 1.100 | 2 | 6 |
| C2H2N2O | Furazan | 1.078 | 4 | 6 |
| 1.078 | 5 | 7 | ||
| C5H4 | pentatetraene | 1.085 | 4 | 6 |
| 1.085 | 4 | 7 | ||
| 1.085 | 5 | 8 | ||
| 1.085 | 5 | 9 | ||
| C6H6 | Prismane | 1.081 | 1 | 7 |
| 1.081 | 2 | 8 | ||
| 1.081 | 3 | 9 | ||
| 1.081 | 4 | 10 | ||
| 1.081 | 5 | 11 | ||
| 1.081 | 6 | 12 |