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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 | |
QCISD(TQ)/cc-pVDZ
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| 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.110 | 0.027 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | C2H2 | Acetylene | 1.079 |
| Highest value | HCO- | formyl anion | 1.367 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH2 | Methylene | 1.096 | 1 | 2 |
| 1.096 | 1 | 3 | ||
| CH2+ | methylene cation | 1.112 | 1 | 2 |
| 1.112 | 1 | 3 | ||
| CH3- | methyl anion | 1.144 | 1 | 2 |
| 1.144 | 1 | 3 | ||
| 1.144 | 1 | 4 | ||
| CH3 | Methyl radical | 1.095 | 1 | 2 |
| 1.095 | 1 | 3 | ||
| 1.095 | 1 | 4 | ||
| CH3+ | methyl cation | 1.105 | 1 | 2 |
| 1.105 | 1 | 3 | ||
| 1.105 | 1 | 4 | ||
| CH4- | Methane anion | 1.144 | 1 | 2 |
| 1.144 | 1 | 3 | ||
| 1.144 | 1 | 4 | ||
| 1.144 | 1 | 5 | ||
| CH4 | Methane | 1.104 | 1 | 2 |
| 1.104 | 1 | 3 | ||
| 1.104 | 1 | 4 | ||
| 1.104 | 1 | 5 | ||
| C2H | Ethynyl radical | 1.080 | 1 | 3 |
| HCN | Hydrogen cyanide | 1.082 | 1 | 2 |
| HCN+ | hydrogen cyanide cation | 1.108 | 1 | 2 |
| HCO- | formyl anion | 1.367 | 1 | 2 |
| C2H2 | Acetylene | 1.079 | 1 | 3 |
| 1.079 | 2 | 4 | ||
| C2H2+ | acetylene cation | 1.095 | 1 | 3 |
| 1.095 | 2 | 4 | ||
| H2CO- | formaldehyde anion | 1.152 | 2 | 3 |
| 1.152 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.119 | 2 | 3 |
| 1.119 | 2 | 4 | ||
| H2CO+ | formaldehyde cation | 1.127 | 2 | 3 |
| 1.127 | 2 | 4 | ||
| H2CS | Thioformaldehyde | 1.104 | 2 | 3 |
| 1.104 | 2 | 4 | ||
| CH2F | fluoromethyl radical | 1.097 | 1 | 3 |
| 1.097 | 1 | 4 | ||
| CH3Li | methyl lithium | 1.114 | 2 | 3 |
| 1.114 | 2 | 4 | ||
| 1.114 | 2 | 5 | ||
| C2H3- | vinyl anion | 1.149 | 1 | 3 |
| 1.128 | 2 | 4 | ||
| 1.119 | 2 | 5 | ||
| C2H3 | vinyl | 1.096 | 1 | 3 |
| 1.106 | 2 | 4 | ||
| 1.100 | 2 | 5 | ||
| CH2BH | methyleneborane | 1.100 | 1 | 3 |
| 1.100 | 1 | 4 | ||
| CH2NH+ | Methanimine cation | 1.116 | 1 | 3 |
| 1.109 | 1 | 4 | ||
| CH3O+ | Methoxy cation | 1.130 | 1 | 3 |
| 1.130 | 1 | 4 | ||
| 1.130 | 1 | 5 | ||
| CH2OH | Hydroxymethyl radical | 1.096 | 1 | 3 |
| 1.100 | 1 | 4 | ||
| CH3F | Methyl fluoride | 1.106 | 1 | 3 |
| 1.106 | 1 | 4 | ||
| 1.106 | 1 | 5 | ||
| C2H4- | Ethylene anion | 1.119 | 1 | 3 |
| 1.119 | 1 | 4 | ||
| 1.119 | 2 | 5 | ||
| 1.119 | 2 | 6 | ||
| C2H4 | Ethylene | 1.098 | 1 | 3 |
| 1.098 | 1 | 4 | ||
| 1.098 | 2 | 5 | ||
| 1.098 | 2 | 6 | ||
| C2H4+ | Ethylene cation | 1.102 | 1 | 3 |
| 1.102 | 1 | 4 | ||
| 1.102 | 2 | 5 | ||
| 1.102 | 2 | 6 | ||
| CH2NH2+ | methyleneamine cation | 1.098 | 1 | 3 |
| 1.098 | 1 | 4 | ||
| CH3OH- | Methyl alcohol anion | 1.140 | 1 | 3 |
| 1.148 | 1 | 4 | ||
| 1.148 | 1 | 5 | ||
| CH3SH | Methanethiol | 1.104 | 1 | 4 |
| 1.103 | 1 | 5 | ||
| 1.103 | 1 | 6 | ||
| CH3SH+ | Methanethiol cation | 1.101 | 1 | 4 |
| 1.108 | 1 | 5 | ||
| 1.108 | 1 | 6 | ||
| CH3BH2 | methylborane | 1.118 | 1 | 3 |
| 1.105 | 1 | 4 | ||
| 1.105 | 1 | 5 | ||
| CH3NH2 | methyl amine | 1.113 | 1 | 3 |
| 1.106 | 1 | 4 | ||
| 1.106 | 1 | 5 | ||
| CH3NH2+ | methyl amine cation | 1.119 | 1 | 3 |
| 1.102 | 1 | 4 | ||
| 1.102 | 1 | 5 | ||
| HCCN | cyanomethylene | 1.089 | 1 | 4 |
| HCNO | fulminic acid | 1.081 | 3 | 4 |
| HFCO+ | formyl fluoride cation | 1.115 | 1 | 4 |
| HCOOH | Formic acid | 1.110 | 1 | 4 |
| C3H3 | cyclopropenyl radical | 1.106 | 1 | 2 |
| 1.092 | 3 | 5 | ||
| 1.092 | 4 | 6 | ||
| CH3NO | nitrosomethane | 1.104 | 1 | 4 |
| 1.105 | 1 | 5 | ||
| 1.105 | 1 | 6 | ||
| CH3BO | Borane, methyloxo- | 1.105 | 1 | 4 |
| 1.105 | 1 | 5 | ||
| 1.105 | 1 | 6 | ||
| CH2BOH | hydroxy(methylene)borane | 1.097 | 1 | 4 |
| 1.097 | 1 | 5 | ||
| CH2CHNH | vinylazine | 1.108 | 1 | 4 |
| 1.096 | 2 | 5 | ||
| 1.097 | 2 | 6 | ||
| C3H5 | Allyl radical | 1.101 | 1 | 2 |
| 1.096 | 3 | 5 | ||
| 1.098 | 3 | 7 | ||
| 1.096 | 4 | 6 | ||
| 1.098 | 4 | 8 | ||
| C3H6 | Cyclopropane | 1.097 | 1 | 4 |
| 1.097 | 1 | 7 | ||
| 1.097 | 2 | 5 | ||
| 1.097 | 2 | 8 | ||
| 1.097 | 3 | 6 | ||
| 1.097 | 3 | 9 | ||
| CH2CHCH3 | Propene | 1.106 | 1 | 7 |
| 1.108 | 1 | 8 | ||
| 1.108 | 1 | 9 | ||
| 1.102 | 2 | 6 | ||
| 1.100 | 3 | 4 | ||
| 1.098 | 3 | 5 | ||
| C3H6O | Oxetane | 1.103 | 2 | 5 |
| 1.103 | 2 | 6 | ||
| 1.108 | 3 | 7 | ||
| 1.108 | 3 | 8 | ||
| 1.108 | 4 | 9 | ||
| 1.108 | 4 | 10 | ||
| C4H8 | cyclobutane | 1.107 | 1 | 5 |
| 1.105 | 1 | 6 | ||
| 1.107 | 2 | 7 | ||
| 1.105 | 2 | 8 | ||
| 1.107 | 3 | 9 | ||
| 1.105 | 3 | 10 | ||
| 1.107 | 4 | 11 | ||
| 1.105 | 4 | 12 |