| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 1.107 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.103 |
|---|---|---|
| PM3 | 1.092 | |
| composite | G2 | 1.097 |
| G3 | 1.097 | |
| G3B3 | 1.119 | |
| G3MP2 | 1.071 | |
| G4 | 1.114 | |
| CBS-Q | 1.101 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.122 | 1.102 | 1.102 | 1.101 | 1.097 | 1.099 | 1.096 | 1.097 | 1.099 | 1.099 | 1.070 | 1.096 | 1.107 | 1.096 | 1.095 | 1.105 | 1.095 | 1.094 | 1.106 | 1.095 | 1.095 |
| ROHF | 1.056 | 1.056 | 1.057 | 1.056 | 1.056 | 1.057 | 1.056 | 1.056 | 1.055 | 1.065 | 1.054 | 1.054 | 1.063 | 1.054 | 1.054 | |||||||
| density functional | LSDA | 1.160 | 1.146 | 1.146 | 1.144 | 1.133 | 1.132 | 1.129 | 1.128 | 1.128 | 1.131 | 1.126 | 1.139 | 1.124 | 1.134 | 1.123 | ||||||
| BLYP | 1.169 | 1.143 | 1.143 | 1.142 | 1.081 | 1.131 | 1.127 | 1.126 | 1.125 | 1.129 | 1.122 | 1.139 | 1.120 | 1.081 | 1.072 | |||||||
| B1B95 | 1.151 | 1.127 | 1.127 | 1.125 | 1.117 | 1.117 | 1.114 | 1.114 | 1.114 | 1.116 | 1.111 | 1.125 | 1.110 | 1.109 | 1.120 | 1.109 | 1.108 | |||||
| B3LYP | 1.154 | 1.128 | 1.128 | 1.128 | 1.119 | 1.119 | 1.116 | 1.115 | 1.115 | 1.118 | 1.078 | 1.112 | 1.127 | 1.110 | 1.109 | 1.121 | 1.109 | 1.108 | 1.127 | 1.110 | ||
| B3LYPultrafine | 1.069 | 1.119 | 1.069 | 1.070 | 1.068 | 1.112 | 1.127 | 1.110 | 1.121 | 1.108 | ||||||||||||
| B3PW91 | 1.154 | 1.130 | 1.130 | 1.128 | 1.119 | 1.119 | 1.116 | 1.116 | 1.116 | 1.119 | 1.114 | 1.127 | 1.113 | 1.076 | 1.067 | |||||||
| mPW1PW91 | 1.150 | 1.127 | 1.127 | 1.124 | 1.117 | 1.117 | 1.113 | 1.113 | 1.114 | 1.116 | 1.112 | 1.124 | 1.111 | 1.120 | 1.110 | |||||||
| M06-2X | 1.143 | 1.122 | 1.122 | 1.120 | 1.114 | 1.114 | 1.111 | 1.110 | 1.110 | 1.113 | 1.106 | 1.108 | 1.121 | 1.107 | 1.116 | 1.106 | ||||||
| PBEPBE | 1.167 | 1.145 | 1.145 | 1.143 | 1.133 | 1.132 | 1.128 | 1.128 | 1.128 | 1.131 | 1.085 | 1.125 | 1.139 | 1.124 | 1.122 | 1.133 | 1.122 | 1.122 | ||||
| PBEPBEultrafine | 1.077 | 1.133 | 1.076 | 1.078 | 1.076 | 1.125 | 1.139 | 1.124 | 1.133 | 1.122 | ||||||||||||
| PBE1PBE | 1.150 | 1.128 | 1.128 | 1.126 | 1.118 | 1.118 | 1.115 | 1.115 | 1.116 | 1.118 | 1.114 | 1.126 | 1.113 | 1.122 | 1.111 | |||||||
| HSEh1PBE | 1.151 | 1.128 | 1.128 | 1.126 | 1.118 | 1.118 | 1.115 | 1.115 | 1.115 | 1.118 | 1.113 | 1.126 | 1.112 | 1.122 | 1.111 | |||||||
| TPSSh | 1.132 | 1.132 | 1.128 | 1.091 | 1.120 | 1.117 | 1.117 | 1.090 | 1.116 | 1.129 | 1.114 | 1.124 | 1.113 | |||||||||
| wB97X-D | 1.094 | 1.090 | 1.091 | 1.090 | 1.089 | 1.091 | 1.087 | 1.087 | ||||||||||||||
| B97D3 | 1.142 | 1.129 | 1.125 | 1.125 | 1.119 | 1.122 | 1.120 | 1.119 | 1.119 | |||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.144 | 1.118 | 1.118 | 1.120 | 1.086 | 1.106 | 1.104 | 1.087 | 1.110 | 1.108 | 1.105 | 1.122 | 1.104 | 1.102 | 1.119 | 1.104 | 1.103 | 1.121 | 1.104 | ||
| MP2=FULL | 1.144 | 1.118 | 1.118 | 1.120 | 1.109 | 1.105 | 1.103 | 1.107 | 1.110 | 1.106 | 1.104 | 1.121 | 1.099 | 1.099 | 1.118 | 1.101 | 1.100 | 1.120 | 1.103 | |||
| ROMP2 | 1.074 | 1.067 | 1.067 | 1.070 | 1.065 | 1.061 | 1.063 | 1.065 | 1.065 | 1.062 | 1.062 | 1.077 | 1.062 | 1.076 | ||||||||
| MP3 | 1.114 | 1.084 | 1.108 | 1.126 | 1.107 | |||||||||||||||||
| MP3=FULL | 1.088 | 1.105 | 1.107 | 1.125 | 1.101 | |||||||||||||||||
| MP4 | 1.128 | 1.118 | 1.082 | 1.117 | 1.111 | 1.129 | 1.111 | 1.127 | 1.111 | |||||||||||||
| MP4=FULL | 1.128 | 1.117 | 1.117 | 1.128 | 1.105 | 1.126 | 1.104 | |||||||||||||||
| B2PLYP | 1.077 | 1.068 | 1.068 | 1.069 | 1.113 | 1.065 | 1.067 | 1.066 | 1.066 | 1.064 | 1.064 | 1.076 | 1.063 | 1.075 | 1.064 | |||||||
| B2PLYP=FULL | 1.077 | 1.067 | 1.067 | 1.069 | 1.067 | 1.065 | 1.067 | 1.066 | 1.066 | 1.064 | 1.064 | 1.076 | 1.062 | 1.074 | 1.063 | |||||||
| B2PLYP=FULLultrafine | 1.077 | 1.067 | 1.067 | 1.069 | 1.113 | 1.065 | 1.067 | 1.066 | 1.066 | 1.064 | 1.064 | 1.123 | 1.105 | 1.074 | 1.104 | |||||||
| Configuration interaction | CID | 1.125 | 1.125 | 1.126 | 1.114 | 1.112 | 1.075 | |||||||||||||||
| CISD | 1.126 | 1.126 | 1.127 | 1.115 | 1.113 | 1.076 | ||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.128 | 1.128 | 1.130 | 1.117 | 1.111 | 1.109 | 1.116 | 1.116 | 1.113 | 1.110 | 1.128 | 1.109 | 1.126 | 1.109 | |||||||
| QCISD(T) | 1.118 | 1.078 | 1.079 | 1.073 | 1.111 | 1.129 | 1.111 | 1.127 | 1.111 | |||||||||||||
| QCISD(T)=FULL | 1.072 | 1.068 | 1.083 | 1.064 | 1.064 | 1.082 | 1.064 | 1.065 | ||||||||||||||
| QCISD(TQ) | 1.073 | 1.069 | 1.084 | 1.068 | 1.067 | 1.083 | 1.069 | dnf | ||||||||||||||
| QCISD(TQ)=FULL | 1.072 | 1.068 | 1.083 | 1.064 | 1.065 | 1.083 | 1.064 | 1.065 | ||||||||||||||
| Coupled Cluster | CCD | 1.127 | 1.127 | 1.129 | 1.116 | 1.110 | 1.107 | 1.114 | 1.115 | 1.111 | 1.109 | 1.127 | 1.108 | 1.125 | 1.108 | 1.126 | 1.108 | |||||
| CCSD | 1.117 | 1.077 | 1.078 | 1.083 | 1.066 | 1.110 | 1.128 | 1.109 | 1.107 | 1.126 | 1.109 | 1.107 | ||||||||||
| CCSD=FULL | 1.117 | 1.065 | 1.109 | 1.127 | 1.103 | 1.104 | 1.124 | 1.103 | 1.104 | |||||||||||||
| CCSD(T) | 1.118 | 1.067 | 1.079 | 1.073 | 1.111 | 1.129 | 1.110 | 1.109 | 1.127 | 1.111 | 1.109 | 1.129 | 1.110 | |||||||||
| CCSD(T)=FULL | 1.158 | 1.110 | 1.128 | 1.104 | 1.105 | 1.126 | 1.104 | dnf | 1.128 | 1.109 | ||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.110 | 1.104 | 1.110 | 1.100 | 1.104 | 1.104 | 1.077 | ||
| density functional | B1B95 | 1.094 | 1.093 | |||||||
| B3LYP | 1.137 | 1.127 | 1.135 | 1.121 | 1.129 | 1.130 | 1.087 | |||
| PBEPBE | 1.096 | |||||||||
| Moller Plesset perturbation | MP2 | 1.134 | 1.120 | 1.130 | 1.111 | 1.126 | 1.126 | 1.083 |