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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.084 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.127 |
|---|---|---|
| PM3 | 1.098 | |
| PM6 | 1.106 | |
| composite | G2 | 1.078 |
| G3 | 1.078 | |
| G3B3 | 1.096 | |
| G3MP2 | 1.078 | |
| G4 | 1.098 | |
| CBS-Q | 1.082 |
| 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-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.109 | 1.073 | 1.073 | 1.071 | 1.078 | 1.080 | 1.079 | 1.078 | 1.080 | 1.082 | 1.079 | 1.080 | 1.086 | 1.079 | 1.079 | 1.085 | 1.079 | 1.079 | 1.079 | 1.079 | 1.079 | 1.087 | 1.085 | 1.079 |
| density functional | LSDA | 1.104 | 1.104 | 1.103 | 1.113 | ||||||||||||||||||||
| BLYP | 1.144 | 1.104 | 1.104 | 1.100 | 1.105 | 1.105 | 1.101 | 1.100 | 1.100 | 1.106 | 1.097 | 1.098 | 1.113 | 1.097 | 1.105 | 1.096 | 1.098 | 1.098 | 1.096 | 1.109 | 1.105 | 1.096 | |||
| B1B95 | 1.128 | 1.090 | 1.090 | 1.087 | 1.093 | 1.093 | 1.091 | 1.090 | 1.091 | 1.095 | 1.089 | 1.090 | 1.100 | 1.089 | 1.096 | 1.089 | 1.089 | 1.089 | 1.089 | 1.098 | 1.095 | 1.089 | |||
| B3LYP | 1.132 | 1.094 | 1.094 | 1.090 | 1.096 | 1.096 | 1.093 | 1.092 | 1.093 | 1.098 | 1.090 | 1.091 | 1.104 | 1.091 | 1.090 | 1.098 | 1.090 | 1.089 | 1.091 | 1.091 | 1.090 | 1.101 | 1.098 | 1.090 | |
| B3LYPultrafine | 1.094 | 1.096 | 1.096 | 1.093 | 1.092 | 1.098 | 1.090 | 1.091 | 1.104 | 1.091 | 1.098 | 1.090 | 1.091 | 1.091 | 1.090 | 1.101 | 1.098 | 1.090 | |||||||
| B3PW91 | 1.131 | 1.094 | 1.094 | 1.090 | 1.096 | 1.096 | 1.094 | 1.093 | 1.094 | 1.098 | 1.092 | 1.093 | 1.103 | 1.093 | 1.099 | 1.092 | 1.093 | 1.093 | 1.092 | 1.102 | 1.098 | 1.092 | |||
| mPW1PW91 | 1.129 | 1.092 | 1.092 | 1.088 | 1.094 | 1.095 | 1.092 | 1.091 | 1.092 | 1.096 | 1.091 | 1.092 | 1.101 | 1.091 | 1.097 | 1.091 | 1.091 | 1.091 | 1.091 | 1.100 | 1.097 | 1.091 | |||
| M06-2X | 1.124 | 1.089 | 1.089 | 1.088 | 1.093 | 1.094 | 1.092 | 1.090 | 1.091 | 1.095 | 1.090 | 1.090 | 1.100 | 1.089 | 1.096 | 1.089 | 1.089 | 1.089 | 1.089 | 1.099 | 1.095 | 1.089 | |||
| PBEPBE | 1.142 | 1.106 | 1.106 | 1.101 | 1.107 | 1.107 | 1.103 | 1.102 | 1.103 | 1.108 | 1.100 | 1.102 | 1.114 | 1.101 | 1.107 | 1.100 | 1.102 | 1.102 | 1.101 | 1.111 | 1.107 | 1.100 | |||
| PBEPBEultrafine | 1.106 | 1.107 | 1.107 | 1.103 | 1.102 | 1.108 | 1.100 | 1.102 | 1.114 | 1.101 | 1.107 | 1.100 | 1.102 | 1.102 | 1.101 | 1.111 | 1.107 | 1.100 | |||||||
| PBE1PBE | 1.129 | 1.093 | 1.093 | 1.090 | 1.096 | 1.096 | 1.094 | 1.093 | 1.094 | 1.098 | 1.093 | 1.093 | 1.103 | 1.093 | 1.099 | 1.092 | 1.093 | 1.093 | 1.092 | 1.101 | 1.098 | 1.092 | |||
| HSEh1PBE | 1.129 | 1.093 | 1.093 | 1.089 | 1.096 | 1.096 | 1.093 | 1.093 | 1.093 | 1.098 | 1.092 | 1.093 | 1.103 | 1.093 | 1.098 | 1.092 | 1.092 | 1.092 | 1.092 | 1.101 | 1.098 | 1.092 | |||
| TPSSh | 1.134 | 1.093 | 1.093 | 1.089 | 1.094 | 1.095 | 1.092 | 1.091 | 1.092 | 1.096 | 1.091 | 1.092 | 1.102 | 1.092 | 1.090 | 1.097 | 1.091 | 1.090 | 1.092 | 1.092 | 1.091 | 1.100 | 1.097 | 1.091 | |
| wB97X-D | 1.130 | 1.091 | 1.091 | 1.088 | 1.094 | 1.095 | 1.092 | 1.092 | 1.093 | 1.097 | 1.091 | 1.092 | 1.102 | 1.091 | 1.091 | 1.098 | 1.091 | 1.091 | 1.091 | 1.091 | 1.091 | 1.100 | 1.097 | 1.091 | |
| B97D3 | 1.143 | 1.100 | 1.100 | 1.096 | 1.102 | 1.102 | 1.098 | 1.098 | 1.098 | 1.103 | 1.096 | 1.097 | 1.109 | 1.097 | 1.096 | 1.103 | 1.096 | 1.096 | 1.097 | 1.097 | 1.096 | 1.106 | 1.103 | 1.096 | |
| 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-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.128 | 1.089 | 1.089 | 1.089 | 1.091 | 1.088 | 1.086 | 1.090 | 1.091 | 1.092 | 1.087 | 1.088 | 1.101 | 1.087 | 1.085 | 1.098 | 1.087 | 1.086 | 1.086 | 1.086 | 1.087 | 1.101 | 1.097 | 1.087 |
| MP2=FULL | 1.128 | 1.089 | 1.089 | 1.089 | 1.091 | 1.087 | 1.085 | 1.089 | 1.090 | 1.090 | 1.086 | 1.087 | 1.100 | 1.083 | 1.083 | 1.097 | 1.084 | 1.084 | 1.083 | 1.085 | 1.086 | 1.100 | 1.096 | 1.085 | |
| MP3 | 1.092 | 1.089 | 1.087 | 1.086 | 1.087 | 1.102 | |||||||||||||||||||
| MP3=FULL | 1.093 | 1.087 | 1.082 | 1.085 | 1.086 | 1.102 | |||||||||||||||||||
| MP4 | 1.095 | 1.090 | 1.090 | 1.090 | 1.106 | ||||||||||||||||||||
| MP4=FULL | 1.086 | 1.089 | 1.089 | 1.105 | |||||||||||||||||||||
| B2PLYP | 1.128 | 1.090 | 1.090 | 1.088 | 1.092 | 1.092 | 1.089 | 1.090 | 1.090 | 1.094 | 1.088 | 1.088 | 1.101 | 1.088 | 1.096 | 1.087 | 1.088 | 1.088 | 1.087 | 1.099 | 1.096 | 1.087 | |||
| B2PLYP=FULL | 1.128 | 1.090 | 1.090 | 1.088 | 1.092 | 1.091 | 1.089 | 1.089 | 1.090 | 1.093 | 1.087 | 1.088 | 1.101 | 1.087 | 1.096 | 1.086 | 1.087 | 1.087 | 1.087 | 1.099 | 1.095 | 1.087 | |||
| B2PLYP=FULLultrafine | 1.128 | 1.090 | 1.090 | 1.088 | 1.092 | 1.091 | 1.089 | 1.089 | 1.090 | 1.093 | 1.087 | 1.088 | 1.101 | 1.087 | 1.096 | 1.086 | 1.087 | 1.087 | 1.087 | 1.099 | 1.095 | 1.087 | |||
| Configuration interaction | CID | 1.088 | 1.088 | 1.087 | 1.087 | 1.086 | 1.082 | 1.096 | 1.081 | 1.081 | 1.081 | 1.081 | 1.096 | 1.093 | 1.081 | ||||||||||
| CISD | 1.088 | 1.088 | 1.087 | 1.087 | 1.086 | 1.082 | 1.096 | 1.081 | 1.081 | 1.081 | 1.081 | 1.096 | 1.093 | 1.081 | |||||||||||
| 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-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.094 | 1.094 | 1.094 | 1.096 | 1.089 | 1.087 | 1.093 | 1.093 | 1.093 | 1.089 | 1.090 | 1.104 | 1.088 | 1.100 | 1.089 | 1.088 | 1.088 | 1.088 | 1.104 | 1.100 | 1.089 | |||
| QCISD(T) | 1.095 | 1.095 | 1.091 | 1.091 | 1.105 | 1.090 | 1.102 | 1.090 | 1.090 | 1.090 | 1.090 | 1.106 | 1.101 | 1.091 | |||||||||||
| QCISD(T)=FULL | 1.096 | 1.088 | 1.089 | 1.104 | 1.085 | 1.086 | 1.101 | 1.087 | 1.087 | 1.085 | 1.088 | 1.089 | 1.105 | 1.101 | 1.088 | ||||||||||
| Coupled Cluster | CCD | 1.093 | 1.093 | 1.094 | 1.096 | 1.089 | 1.087 | 1.093 | 1.092 | 1.092 | 1.088 | 1.089 | 1.103 | 1.088 | 1.100 | 1.088 | 1.088 | 1.088 | 1.088 | 1.104 | 1.100 | 1.088 | |||
| CCSD | 1.094 | 1.089 | 1.087 | 1.093 | 1.093 | 1.093 | 1.089 | 1.089 | 1.103 | 1.088 | 1.087 | 1.100 | 1.088 | 1.087 | 1.088 | 1.088 | 1.088 | 1.104 | 1.100 | 1.088 | |||||
| CCSD=FULL | 1.093 | 1.091 | 1.087 | 1.089 | 1.102 | 1.084 | 1.084 | 1.099 | 1.085 | 1.085 | 1.084 | 1.087 | 1.087 | 1.103 | 1.099 | 1.086 | |||||||||
| CCSD(T) | 1.095 | 1.090 | 1.089 | 1.095 | 1.094 | 1.094 | 1.090 | 1.091 | 1.105 | 1.090 | 1.089 | 1.102 | 1.090 | 1.089 | 1.090 | 1.089 | 1.090 | 1.106 | 1.101 | 1.090 | |||||
| CCSD(T)=FULL | 1.095 | 1.089 | 1.090 | 1.104 | 1.085 | 1.086 | 1.101 | 1.087 | 1.087 | 1.085 | 1.088 | 1.089 | 1.105 | 1.100 | 1.088 | ||||||||||
| 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-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.079 | 1.086 | 1.078 | 1.082 | 1.074 | 1.074 | 1.079 | ||
| density functional | BLYP | 1.097 | ||||||||
| B1B95 | 1.098 | 1.103 | 1.089 | |||||||
| B3LYP | 1.099 | 1.103 | 1.093 | 1.097 | 1.094 | 1.094 | 1.090 | |||
| B3LYPultrafine | 1.090 | |||||||||
| B3PW91 | 1.092 | |||||||||
| mPW1PW91 | 1.091 | |||||||||
| M06-2X | 1.090 | |||||||||
| PBEPBE | 1.101 | |||||||||
| PBEPBEultrafine | 1.101 | |||||||||
| PBE1PBE | 1.093 | |||||||||
| HSEh1PBE | 1.092 | |||||||||
| TPSSh | 1.091 | |||||||||
| wB97X-D | 1.095 | 1.100 | 1.091 | 1.095 | 1.091 | 1.091 | 1.091 | |||
| B97D3 | 1.096 | |||||||||
| Moller Plesset perturbation | MP2 | 1.100 | 1.100 | 1.094 | 1.092 | 1.094 | 1.094 | 1.086 | ||
| MP2=FULL | 1.084 | |||||||||
| B2PLYP | 1.087 | |||||||||
| B2PLYP=FULL | 1.087 | |||||||||
| B2PLYP=FULLultrafine | 1.087 | |||||||||
| Configuration interaction | CID | 1.080 | ||||||||
| CISD | 1.080 | |||||||||
| Quadratic configuration interaction | QCISD | 1.087 | ||||||||
| QCISD(T) | 1.089 | |||||||||
| QCISD(T)=FULL | 1.087 | |||||||||
| Coupled Cluster | CCD | 1.087 | ||||||||
| CCSD | 1.087 | |||||||||
| CCSD=FULL | 1.085 | |||||||||
| CCSD(T) | 1.089 | |||||||||
| CCSD(T)=FULL | 1.087 |