![]() |
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 2.061 Å
Display Options |
---|
semi-empirical | AM1 | 1.982 |
---|---|---|
PM3 | 1.946 | |
PM6 | 2.141 | |
composite | G2 | 2.090 |
G3 | 2.090 | |
G3B3 | 2.103 | |
G3MP2 | 2.090 | |
G4 | 2.090 | |
CBS-Q | 2.090 |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.123 | 2.241 | 2.077 | 2.240 | 2.090 | 2.090 | 2.090 | 2.091 | 2.091 | 2.082 | 2.077 | 2.101 | 2.113 | 2.086 | 2.079 | 2.120 | 2.087 | 2.079 | 2.078 | 2.119 | 2.087 |
ROHF | 2.242 | 2.076 | 2.241 | 2.090 | 2.090 | 2.090 | 2.090 | 2.090 | 2.078 | 2.100 | 2.114 | 2.087 | 2.080 | 2.120 | 2.087 | 2.080 | 2.120 | 2.087 | ||||
density functional | LSDA | 2.113 | 2.202 | 2.061 | 2.208 | 2.078 | 2.078 | 2.079 | 2.075 | 2.075 | 2.063 | 2.094 | 2.067 | 2.097 | ||||||||
BLYP | 2.149 | 2.251 | 2.106 | 2.257 | 2.125 | 2.125 | 2.127 | 2.127 | 2.127 | 2.110 | 2.104 | 2.131 | 2.141 | 2.115 | 2.145 | 2.116 | 2.145 | 2.116 | ||||
B1B95 | 2.119 | 2.065 | 2.065 | 2.214 | 2.080 | 2.080 | 2.080 | 2.078 | 2.078 | 2.070 | 2.063 | 2.086 | 2.099 | 2.074 | 2.103 | 2.074 | 2.102 | 2.074 | ||||
B3LYP | 2.134 | 2.232 | 2.085 | 2.237 | 2.103 | 2.103 | 2.105 | 2.104 | 2.104 | 2.090 | 2.083 | 2.109 | 2.120 | 2.095 | 2.088 | 2.125 | 2.095 | 2.087 | 2.085 | 2.125 | 2.095 | |
B3LYPultrafine | 2.232 | 2.103 | 2.103 | 2.105 | 2.104 | 2.090 | 2.083 | 2.109 | 2.120 | 2.095 | 2.125 | 2.095 | 2.125 | 2.095 | ||||||||
B3PW91 | 2.127 | 2.221 | 2.075 | 2.224 | 2.091 | 2.091 | 2.091 | 2.089 | 2.089 | 2.078 | 2.071 | 2.096 | 2.108 | 2.082 | 2.112 | 2.083 | 2.112 | 2.083 | ||||
mPW1PW91 | 2.123 | 2.217 | 2.071 | 2.220 | 2.085 | 2.085 | 2.086 | 2.084 | 2.084 | 2.074 | 2.067 | 2.091 | 2.104 | 2.078 | 2.108 | 2.078 | 2.107 | 2.078 | ||||
M06-2X | 2.119 | 2.212 | 2.068 | 2.219 | 2.086 | 2.086 | 2.086 | 2.085 | 2.085 | 2.075 | 2.069 | 2.093 | 2.103 | 2.078 | 2.108 | 2.079 | 2.107 | 2.079 | ||||
PBEPBE | 2.135 | 2.232 | 2.088 | 2.236 | 2.105 | 2.105 | 2.106 | 2.104 | 2.104 | 2.091 | 2.084 | 2.110 | 2.121 | 2.095 | 2.125 | 2.096 | 2.085 | 2.124 | 2.096 | |||
PBEPBEultrafine | 2.232 | 2.105 | 2.105 | 2.106 | 2.104 | 2.091 | 2.084 | 2.110 | 2.121 | 2.095 | 2.125 | 2.096 | 2.124 | 2.096 | ||||||||
PBE1PBE | 2.121 | 2.070 | 2.070 | 2.219 | 2.085 | 2.085 | 2.085 | 2.083 | 2.083 | 2.073 | 2.066 | 2.091 | 2.103 | 2.078 | 2.107 | 2.078 | 2.107 | 2.078 | ||||
HSEh1PBE | 2.123 | 2.219 | 2.072 | 2.222 | 2.087 | 2.087 | 2.087 | 2.086 | 2.086 | 2.075 | 2.068 | 2.093 | 2.105 | 2.079 | 2.109 | 2.080 | 2.109 | 2.079 | ||||
TPSSh | 2.130 | 2.229 | 2.081 | 2.228 | 2.094 | 2.094 | 2.094 | 2.093 | 2.093 | 2.082 | 2.075 | 2.101 | 2.113 | 2.086 | 2.080 | 2.116 | 2.087 | 2.080 | 2.116 | 2.087 | ||
wB97X-D | 2.120 | 2.210 | 2.067 | 2.212 | 2.081 | 2.081 | 2.082 | 2.079 | 2.079 | 2.070 | 2.063 | 2.087 | 2.100 | 2.074 | 2.067 | 2.105 | 2.075 | 2.067 | 2.104 | 2.075 | ||
B97D3 | 2.149 | 2.245 | 2.097 | 2.247 | 2.113 | 2.113 | 2.114 | 2.113 | 2.113 | 2.098 | 2.091 | 2.118 | 2.129 | 2.103 | 2.095 | 2.132 | 2.103 | 2.095 | 2.132 | 2.103 | ||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.126 | 2.254 | 2.059 | 2.257 | 2.074 | 2.074 | 2.075 | 2.074 | 2.074 | 2.074 | 2.068 | 2.086 | 2.104 | 2.078 | 2.068 | 2.123 | 2.081 | 2.069 | 2.070 | 2.123 | 2.081 |
MP2=FULL | 2.126 | 2.255 | 2.057 | 2.257 | 2.072 | 2.072 | 2.073 | 2.073 | 2.073 | 2.065 | 2.062 | 2.086 | 2.102 | 2.071 | 2.062 | 2.120 | 2.071 | 2.061 | 2.061 | 2.119 | 2.068 | |
ROMP2 | 2.126 | 2.058 | 2.058 | 2.258 | 2.073 | 2.073 | 2.075 | 2.073 | 2.073 | 2.073 | 2.067 | 2.086 | 2.103 | 2.077 | 2.122 | 2.122 | 2.079 | |||||
MP3 | 2.075 | 2.080 | ||||||||||||||||||||
MP3=FULL | 2.079 | 2.080 | ||||||||||||||||||||
MP4 | 2.081 | 2.081 | 2.084 | |||||||||||||||||||
B2PLYP | 2.129 | 2.239 | 2.073 | 2.243 | 2.090 | 2.090 | 2.092 | 2.091 | 2.091 | 2.082 | 2.077 | 2.099 | 2.112 | 2.087 | 2.123 | 2.089 | 2.122 | 2.088 | ||||
B2PLYP=FULL | 2.129 | 2.239 | 2.073 | 2.243 | 2.090 | 2.090 | 2.091 | 2.091 | 2.091 | 2.079 | 2.075 | 2.099 | 2.112 | 2.084 | 2.122 | 2.085 | 2.121 | 2.085 | ||||
B2PLYP=FULLultrafine | 2.129 | 2.239 | 2.073 | 2.243 | 2.090 | 2.090 | 2.091 | 2.091 | 2.091 | 2.079 | 2.075 | 2.099 | 2.112 | 2.084 | 2.122 | 2.085 | 2.121 | 2.085 | ||||
Configuration interaction | CID | 2.256 | 2.062 | 2.260 | 2.077 | 2.076 | 2.067 | 2.107 | 2.078 | 2.122 | 2.080 | |||||||||||
CISD | 2.260 | 2.064 | 2.263 | 2.079 | 2.078 | 2.068 | 2.108 | 2.078 | 2.123 | 2.081 | ||||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.267 | 2.065 | 2.270 | 2.081 | 2.081 | 2.082 | 2.080 | 2.080 | 2.080 | 2.072 | 2.094 | 2.112 | 2.082 | 2.129 | 2.085 | 2.074 | 2.129 | 2.085 | |||
QCISD(T) | 2.083 | 2.083 | 2.075 | 2.096 | 2.114 | 2.084 | 2.133 | 2.089 | 2.132 | 2.088 | ||||||||||||
QCISD(T)=FULL | 2.081 | 2.082 | 2.070 | 2.112 | 2.078 | 2.068 | 2.130 | 2.079 | 2.067 | 2.128 | 2.076 | |||||||||||
Coupled Cluster | CCD | 2.259 | 2.062 | 2.263 | 2.077 | 2.078 | 2.078 | 2.077 | 2.078 | 2.078 | 2.069 | 2.090 | 2.108 | 2.080 | 2.126 | 2.083 | 2.125 | 2.082 | ||||
CCSD | 2.080 | 2.079 | 2.080 | 2.079 | 2.078 | 2.078 | 2.071 | 2.093 | 2.110 | 2.081 | 2.070 | 2.128 | 2.084 | 2.071 | 2.127 | 2.084 | ||||||
CCSD=FULL | 2.078 | 2.069 | 2.066 | 2.093 | 2.108 | 2.074 | 2.065 | 2.125 | 2.074 | 2.063 | 2.123 | 2.071 | ||||||||||
CCSD(T) | 2.266 | 2.082 | 2.082 | 2.083 | 2.082 | 2.082 | 2.080 | 2.074 | 2.095 | 2.113 | 2.084 | 2.073 | 2.132 | 2.088 | 2.074 | 2.076 | 2.131 | 2.087 | ||||
CCSD(T)=FULL | 2.080 | 2.069 | 2.096 | 2.111 | 2.077 | 2.067 | 2.128 | 2.078 | 2.066 | 2.127 | 2.075 | |||||||||||
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 | 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 | 2.248 | 2.105 | 2.253 | 2.107 | 2.210 | 2.237 | 2.078 | ||
ROHF | 2.078 | |||||||||
density functional | BLYP | 2.103 | ||||||||
B1B95 | 2.247 | 2.064 | ||||||||
B3LYP | 2.258 | 2.120 | 2.258 | 2.120 | 2.220 | 2.237 | 2.084 | |||
B3LYPultrafine | 2.084 | |||||||||
B3PW91 | 2.072 | |||||||||
mPW1PW91 | 2.068 | |||||||||
M06-2X | 2.069 | |||||||||
PBEPBE | 2.084 | |||||||||
PBEPBEultrafine | 2.084 | |||||||||
PBE1PBE | 2.067 | |||||||||
HSEh1PBE | 2.069 | |||||||||
TPSSh | 2.077 | |||||||||
wB97X-D | 2.232 | 2.104 | 2.233 | 2.104 | 2.196 | 2.212 | 2.064 | |||
B97D3 | 2.091 | |||||||||
Moller Plesset perturbation | MP2 | 2.268 | 2.098 | 2.272 | 2.097 | 2.225 | 2.248 | 2.067 | ||
MP2=FULL | 2.063 | |||||||||
ROMP2 | 2.066 | |||||||||
B2PLYP | 2.076 | |||||||||
B2PLYP=FULL | 2.075 | |||||||||
B2PLYP=FULLultrafine | 2.075 | |||||||||
Configuration interaction | CID | 2.067 | ||||||||
CISD | 2.068 | |||||||||
Quadratic configuration interaction | QCISD | 2.071 | ||||||||
QCISD(T) | 2.074 | |||||||||
QCISD(T)=FULL | 2.070 | |||||||||
Coupled Cluster | CCD | 2.069 | ||||||||
CCSD | 2.070 | |||||||||
CCSD=FULL | 2.067 | |||||||||
CCSD(T) | 2.073 | |||||||||
CCSD(T)=FULL | 2.069 |