Geometry Comparison
NH2CONH2 (Urea)
distance is atom 4 (N) to atom 8 (H)
Experimental bond length is 0.998 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 |
PM3 |
0.996 |
| PM6 |
1.008 |
| composite |
G2 |
0.996 |
| G3 |
0.996 |
| G3B3 |
1.013 |
| CBS-Q |
0.995 |
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 |
| hartree fock |
HF |
1.028 |
0.994 |
0.994 |
0.989 |
0.996 |
0.994 |
0.994 |
0.993 |
0.994 |
0.993 |
0.992 |
0.993 |
1.000 |
0.992 |
0.997 |
0.992 |
| density functional |
LSDA |
1.050 |
1.019 |
1.019 |
1.015 |
1.020 |
1.019 |
1.019 |
1.018 |
1.017 |
1.017 |
|
|
1.024 |
1.015 |
1.020 |
|
| BLYP |
1.067 |
1.021 |
1.021 |
1.015 |
1.022 |
1.020 |
1.019 |
1.018 |
1.018 |
1.018 |
|
|
1.026 |
1.015 |
1.020 |
|
| B1B95 |
1.048 |
1.008 |
1.008 |
1.004 |
1.009 |
1.008 |
1.008 |
1.007 |
1.007 |
1.006 |
|
|
1.013 |
1.003 |
1.008 |
|
| B3LYP |
1.053 |
1.011 |
1.011 |
1.006 |
1.013 |
1.011 |
1.011 |
1.009 |
|
1.009 |
1.007 |
1.008 |
1.016 |
1.007 |
1.011 |
1.006 |
| B3LYPultrafine |
|
|
|
|
1.013 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.010 |
1.010 |
1.005 |
1.011 |
1.009 |
1.009 |
1.008 |
|
1.008 |
|
|
1.015 |
1.006 |
1.011 |
|
| mPW1PW91 |
|
1.008 |
|
1.003 |
1.010 |
1.007 |
1.007 |
1.006 |
1.006 |
1.006 |
|
|
1.013 |
1.005 |
1.009 |
|
| M06-2X |
|
|
|
|
1.006 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.020 |
|
|
1.021 |
1.019 |
1.018 |
1.017 |
1.017 |
1.017 |
1.015 |
|
|
1.015 |
|
1.015 |
| PBEPBEultrafine |
|
|
|
|
1.021 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.012 |
1.012 |
1.009 |
1.013 |
1.008 |
1.009 |
|
1.009 |
1.008 |
|
1.008 |
1.017 |
1.006 |
1.014 |
|
| MP2FU |
|
1.012 |
|
|
1.013 |
1.007 |
1.008 |
1.007 |
|
|
|
|
1.016 |
|
|
|
| MP3 |
|
|
|
|
1.012 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.016 |
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
|
|
1.009 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.006 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
1.055 |
|
|
|
1.006 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.014 |
|
|
1.014 |
|
|
1.009 |
1.010 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.014 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.016 |
|
|
|
|
|
|
|
|
|
|
|
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 |
0.995 |
1.002 |
0.991 |
0.999 |
0.991 |
0.991 |
| density functional |
B1B95 |
1.011 |
1.016 |
|
|
|
|
| B3LYP |
1.014 |
1.020 |
1.009 |
1.016 |
1.009 |
1.009 |
| Moller Plesset perturbation |
MP2FC |
1.018 |
1.020 |
1.014 |
1.016 |
1.013 |
1.013 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
