Geometry Comparison
CH2NN (diazomethane)
distance is atom 2 (N) to atom 3 (N)
Experimental bond length is 1.139 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.139 |
| PM3 |
1.137 |
| PM6 |
1.135 |
| composite |
G2 |
1.116 |
| G3 |
1.116 |
| CBS-Q |
1.113 |
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) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pCVDZ |
cc-pCVTZ |
| hartree fock |
HF |
1.190 |
1.131 |
1.131 |
1.136 |
1.116 |
1.116 |
1.115 |
1.108 |
1.107 |
1.108 |
1.102 |
1.104 |
1.112 |
1.102 |
1.113 |
|
1.112 |
1.101 |
| density functional |
LSDA |
1.225 |
1.162 |
1.162 |
1.165 |
1.150 |
1.150 |
1.149 |
1.140 |
1.140 |
1.143 |
|
|
1.148 |
1.136 |
1.148 |
|
|
|
| SVWN |
|
1.162 |
|
|
1.150 |
|
1.149 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.241 |
1.176 |
1.176 |
1.178 |
1.161 |
1.161 |
1.160 |
1.152 |
1.151 |
1.154 |
|
|
|
1.146 |
|
|
|
|
| B1B95 |
1.217 |
1.156 |
1.156 |
1.158 |
1.142 |
1.142 |
1.141 |
1.134 |
1.133 |
1.135 |
1.129 |
|
1.139 |
1.129 |
1.140 |
1.128 |
|
|
| B3LYP |
|
|
1.159 |
1.163 |
1.146 |
1.146 |
1.145 |
1.137 |
1.137 |
|
|
1.134 |
1.143 |
1.132 |
1.144 |
|
|
|
| B3LYPultrafine |
|
|
|
|
1.146 |
|
1.145 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.219 |
1.159 |
1.159 |
1.161 |
1.144 |
1.144 |
1.143 |
1.136 |
1.135 |
1.137 |
|
|
1.142 |
1.131 |
|
|
|
|
| mPW1PW91 |
1.215 |
1.156 |
1.156 |
1.158 |
1.141 |
1.141 |
1.140 |
1.133 |
1.132 |
1.134 |
|
|
1.138 |
1.128 |
|
|
|
|
| M06-2X |
|
|
|
|
1.137 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.234 |
1.174 |
1.174 |
1.175 |
1.158 |
1.157 |
1.157 |
1.150 |
1.149 |
1.152 |
|
|
1.155 |
1.145 |
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.141 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.208 |
1.160 |
1.160 |
1.164 |
1.151 |
1.150 |
1.150 |
1.141 |
1.141 |
1.141 |
|
1.138 |
1.149 |
1.137 |
1.151 |
1.138 |
1.148 |
1.135 |
| MP2FU |
1.208 |
1.160 |
1.160 |
1.164 |
1.150 |
1.150 |
1.149 |
1.141 |
1.140 |
1.139 |
|
|
1.148 |
1.133 |
|
|
1.147 |
1.134 |
| MP3 |
|
|
|
|
1.141 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
1.225 |
1.178 |
|
|
1.161 |
|
|
|
1.152 |
1.150 |
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.151 |
|
1.151 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.148 |
|
|
1.135 |
|
|
|
|
1.123 |
|
|
|
|
|
|
|
|
| CISD |
|
1.154 |
|
|
1.138 |
|
|
|
|
1.126 |
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.236 |
1.174 |
|
1.179 |
1.154 |
1.154 |
1.153 |
1.144 |
1.143 |
1.142 |
|
|
1.151 |
1.136 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.161 |
|
|
|
1.150 |
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.208 |
1.155 |
|
1.161 |
1.144 |
1.143 |
1.143 |
1.133 |
1.133 |
1.132 |
|
|
1.140 |
1.127 |
|
|
|
|
| CCSD |
|
|
|
|
1.152 |
|
|
|
1.140 |
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.160 |
|
|
|
1.149 |
|
|
|
1.156 |
1.143 |
1.159 |
1.144 |
1.156 |
1.141 |
| CCSD(T)=FULL |
|
|
|
|
1.159 |
|
|
|
|
|
|
|
1.156 |
|
|
|
1.155 |
1.139 |
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 |
1.166 |
1.142 |
1.155 |
1.119 |
1.146 |
1.145 |
| density functional |
B1B95 |
1.188 |
1.169 |
|
|
|
|
| B3LYP |
1.194 |
1.173 |
1.184 |
1.153 |
1.175 |
1.175 |
| Moller Plesset perturbation |
MP2FC |
1.193 |
1.174 |
1.182 |
1.158 |
1.174 |
1.174 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
