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IV.D.1. (XII.C.1.)

Geometry Comparison

NO (Nitric oxide)


distance is atom 1 (O) to atom 2 (N)

Experimental bond length is 1.154  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.127
composite G2 1.127
G3 1.127
G3B3 1.159
G4 1.146
CBS-Q 1.119

Calculated bond length in Å
Methods with standard basis sets
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 1.187 1.202 1.202   1.127 1.127 1.127 1.117 1.117 1.119 1.115 1.115 1.117 1.121 1.116 1.114 1.123 1.116 1.114     1.124
ROHF 1.185 1.150 1.150 1.144 1.125 1.125 1.125 1.115 1.115 1.117 1.113 1.115 1.117 1.119 1.114 1.114 1.121 1.114 1.114      
density functional LSDA 1.246 1.198 1.198 1.185 1.160 1.160 1.159 1.149 1.149 1.153 1.145 1.145 1.147 1.156 1.147 1.145 1.155 1.146 1.145      
SVWN 1.246 1.198 1.198 1.185 1.160 1.160 1.159 1.149 1.149 1.153 1.145 1.145 1.147 1.156 1.147 1.145 1.155 1.146 1.145      
BLYP 1.265 1.219 1.219   1.176 1.176 1.175 1.166 1.166 1.169 1.161 1.161 1.164 1.172 1.163 1.161 1.171 1.162 1.161      
B1B95 1.232 1.190 1.190 1.177 1.151 1.153 1.152 1.143 1.143 1.146 1.138 1.138 1.140 1.148 1.139 1.138 1.147 1.139 1.138      
B3LYP 1.240 1.195 1.195 1.183 1.159 1.159 1.158 1.148   1.151 1.145 1.145 1.143 1.154 1.146 1.145 1.154 1.146 1.144     1.158
B3LYPultrafine 1.240 1.195 1.195 1.183 1.159 1.159 1.158 1.148 1.148 1.151 1.145 1.145 1.147 1.154 1.146 1.145 1.154 1.141 1.144      
B3PW91   1.193 1.193 1.179 1.156   1.154 1.145   1.148 1.142 1.142 1.144 1.151 1.143 1.142 1.151 1.143 1.142      
mPW1PW91   1.188   1.175 1.152 1.152 1.151 1.142 1.142 1.145 1.139 1.139 1.141 1.147   1.139 1.148 1.140 1.139      
M06-2X 1.218 1.186 1.186 1.170 1.148 1.148 1.147 1.138 1.138 1.141 1.136 1.136 1.137 1.143 1.137 1.136 1.144 1.137 1.135      
PBEPBE   1.214     1.171 1.171 1.169 1.161 1.161 1.164 1.157 1.157 1.160 1.166 1.159 1.157   1.158 1.157     1.160
PBEPBEultrafine 1.256 1.214 1.214 1.197 1.171 1.171 1.169 1.161 1.161 1.164 1.157 1.157 1.160 1.166 1.159 1.157 1.166 1.158 1.157      
PBE1PBE 1.229 1.189 1.189 1.176 1.152 1.152 1.151 1.142 1.142 1.145 1.139 1.139 1.141 1.147 1.141 1.139 1.148 1.140 1.139      
HSEh1PBE 1.230 1.188 1.188 1.176 1.152 1.152 1.151 1.142 1.142 1.145 1.139 1.139 1.141 1.147 1.141 1.139 1.148 1.140 1.139      
TPSSh         1.156   1.155               1.145              
Moller Plesset perturbation MP2   1.137 1.137 1.132 1.159 1.143 1.143 1.135 1.135 1.139 1.136 1.136 1.141 1.140 1.144 1.136 1.142 1.137 1.135 1.140 1.137 1.141
MP2=FULL 1.130 1.137 1.137 1.132 1.158 1.143 1.143 1.134   1.139 1.135 1.135 1.134 1.140 1.136 1.135 1.142 1.135 1.135 1.140 1.136  
ROMP2 1.248 1.228 1.228 1.210 1.177 1.177 1.176 1.161 1.161 1.163 1.157 1.157 1.162 1.168 1.159 1.156 1.171 1.160 1.156      
MP3 1.140 1.139 1.139 1.135 1.141 1.141 1.141 1.131 1.131 1.135 1.130 1.130 1.130 1.137 1.131 1.129 1.139 1.131 1.129      
MP3=FULL         1.147   1.147                              
MP4 1.160 1.144 1.144 1.140 1.148 1.148 1.148 1.140 1.140 1.144 1.141 1.141 1.139 1.145 1.142 1.141 1.147   1.141      
MP4=FULL 1.160 1.144 1.144 1.140 1.147 1.147 1.148 1.139 1.139 1.143 1.141 1.141 1.139 1.144 1.141 1.140 1.147 1.140 1.140      
Configuration interaction CID 1.165 1.140 1.140 1.136 1.140 1.140 1.140 1.130 1.130 1.133 1.128 1.128 1.130 1.136 1.130 1.127 1.138 1.130 1.127      
CISD     1.165 1.159 1.146   1.146 1.135 1.135 1.137 1.132 1.132 1.135 1.142 1.134 1.131 1.144 1.134        
Quadratic configuration interaction QCISD 1.257 1.229 1.229 1.210 1.175   1.174 1.159 1.159 1.158 1.150 1.150 1.159 1.166 1.153 1.148 1.169 1.153 1.148      
QCISD(T) 1.253 1.224 1.224 1.204 1.176 1.176 1.176 1.161 1.162 1.163 1.157 1.157 1.163 1.168 1.159 1.155 1.171 1.160 1.156      
QCISD(TQ) 1.268 1.237 1.237 1.213 1.181 1.181 1.180 1.164 1.164 1.165 1.157 1.157 1.165 1.171 1.160 1.156 1.175 1.161 1.156      
Coupled Cluster CCD 1.162 1.140 1.140 1.136 1.142 1.142 1.142 1.133 1.133 1.136 1.132 1.132 1.132 1.138 1.134 1.131 1.141 1.133 1.131      
CCSD 1.255 1.217 1.217 1.200 1.167 1.167 1.166 1.151 1.151 1.152 1.145 1.145 1.151 1.158 1.147 1.143 1.161 1.147 1.143      
CCSD=FULL 1.255 1.217 1.217 1.200 1.166 1.166 1.165 1.150 1.150 1.150 1.143 1.143 1.151 1.158 1.144 1.141 1.160 1.143 1.141      
CCSD(T) 1.256 1.218 1.218 1.200 1.169 1.169 1.168 1.154 1.154 1.156 1.151 1.151 1.155 1.161 1.153 1.150 1.164 1.153 1.150 1.160 1.152  
CCSD(T)=FULL 1.255 1.218 1.218 1.200 1.168 1.168 1.168 1.154 1.154 1.155 1.149 1.149 1.155 1.160 1.150 1.148 1.163 1.149 1.148 1.160 1.151  

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.226 1.145 1.221 1.136 1.202 1.201
ROHF   1.145   1.136 1.202 1.202
density functional LSDA 1.222 1.187 1.217 1.178 1.201 1.201
SVWN 1.222 1.187 1.217 1.178 1.201 1.201
BLYP 1.232 1.195 1.228 1.187 1.221 1.221
B1B95 1.203 1.171 1.196 1.160 1.189 1.189
B3LYP 1.212 1.178 1.208 1.170 1.199 1.199
B3LYPultrafine 1.212 1.178 1.208 1.170 1.199 1.199
B3PW91 1.206 1.174 1.202 1.165 1.194 1.194
mPW1PW91 1.202 1.170 1.198 1.161 1.190 1.190
M06-2X 1.191 1.162 1.186 1.152 1.185 1.185
PBEPBE 1.224 1.189 1.219 1.180 1.214 1.214
PBEPBEultrafine 1.224 1.189 1.219 1.180 1.214 1.214
PBE1PBE 1.202 1.170 1.198 1.161 1.190 1.190
HSEh1PBE 1.203 1.170 1.198 1.162 1.190 1.190
Moller Plesset perturbation MP2 1.139 1.150 1.136 1.146 1.134 1.134
MP2=FULL 1.139 1.150 1.136 1.146 1.134 1.134
ROMP2 1.241 1.196 1.234 1.188 1.228 1.228
MP3 1.144 1.150 1.141 1.146 1.138 1.138
MP4 1.150 1.154 1.147 1.151 1.143 1.143
MP4=FULL 1.150 1.154 1.147 1.151 1.143 1.143
Configuration interaction CID 1.146 1.150 1.143 1.145 1.139 1.139
CISD 1.198 1.157 1.186 1.152 1.178 1.177
Quadratic configuration interaction QCISD 1.241 1.192 1.234 1.184 1.229 1.228
QCISD(T) 1.237 1.196 1.230 1.188 1.222 1.222
QCISD(TQ) 1.232 1.203 1.242 1.194 1.234 1.234
Coupled Cluster CCD 1.146 1.151 1.143 1.147 1.139 1.139
CCSD 1.234 1.186 1.226 1.177 1.220 1.219
CCSD=FULL 1.234 1.186 1.226 1.177 1.219 1.219
CCSD(T) 1.236 1.190 1.228 1.180 1.220 1.220
CCSD(T)=FULL 1.236 1.190 1.228 1.180 1.220 1.219
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.