Geometry Comparison
CH3Br (methyl bromide)
distance is atom 1 (C) to atom 2 (Br)
Experimental bond length is 1.934 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 |
PM6 |
1.944 |
| composite |
G2 |
1.948 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
|
1.999 |
1.953 |
1.995 |
1.948 |
1.947 |
1.946 |
1.945 |
1.946 |
1.923 |
1.942 |
1.950 |
1.947 |
1.943 |
1.941 |
1.949 |
1.943 |
1.940 |
| density functional |
LSDA |
1.909 |
1.967 |
1.929 |
1.972 |
1.926 |
1.925 |
1.924 |
1.925 |
1.925 |
1.898 |
|
|
1.924 |
1.919 |
|
1.928 |
|
|
| SVWN |
|
1.967 |
|
|
1.926 |
|
1.924 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
|
2.025 |
1.987 |
2.039 |
1.990 |
1.989 |
1.990 |
1.991 |
1.991 |
1.960 |
|
|
1.987 |
1.986 |
|
1.993 |
|
|
| B1B95 |
1.915 |
1.984 |
1.944 |
1.986 |
1.936 |
1.938 |
1.936 |
1.939 |
1.938 |
1.912 |
|
|
1.936 |
1.932 |
|
1.937 |
|
|
| B3LYP |
1.932 |
2.005 |
1.966 |
2.012 |
1.964 |
1.963 |
1.963 |
1.964 |
1.964 |
1.936 |
|
1.968 |
1.962 |
1.959 |
1.957 |
1.965 |
1.961 |
1.957 |
| B3PW91 |
|
1.991 |
1.951 |
1.994 |
1.947 |
1.945 |
1.944 |
1.946 |
1.946 |
1.919 |
|
|
1.944 |
1.941 |
|
1.947 |
|
|
| mPW1PW91 |
1.917 |
1.986 |
1.946 |
1.987 |
1.941 |
1.940 |
1.938 |
1.940 |
1.940 |
1.914 |
|
|
1.939 |
1.936 |
|
1.942 |
|
|
| M06-2X |
|
|
|
|
1.942 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
2.001 |
1.962 |
2.008 |
1.960 |
1.959 |
1.958 |
1.960 |
1.960 |
1.930 |
|
|
1.957 |
1.955 |
|
1.961 |
1.956 |
|
| PBEPBEultrafine |
|
|
|
|
1.960 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.941 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.008 |
1.965 |
2.008 |
1.951 |
1.948 |
1.947 |
1.939 |
1.935 |
1.913 |
|
1.942 |
1.938 |
1.926 |
|
1.945 |
1.925 |
|
| MP2FU |
|
2.007 |
1.965 |
2.007 |
1.948 |
1.944 |
1.944 |
1.936 |
1.931 |
1.896 |
|
|
1.936 |
1.920 |
|
|
|
|
| MP3 |
|
|
|
|
1.957 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.022 |
|
|
1.963 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.959 |
|
1.957 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.009 |
1.964 |
2.009 |
1.951 |
|
|
1.940 |
1.936 |
|
|
|
|
|
|
|
|
|
| CISD |
|
2.015 |
1.965 |
2.015 |
1.953 |
|
|
1.943 |
1.940 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.023 |
1.973 |
2.025 |
1.961 |
1.958 |
1.957 |
1.950 |
1.946 |
1.923 |
|
|
1.950 |
|
|
|
|
|
| QCISD(T) |
|
|
|
|
1.965 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
2.016 |
1.970 |
2.015 |
1.957 |
1.953 |
1.952 |
1.945 |
1.940 |
1.919 |
|
|
1.945 |
|
|
|
|
|
| CCSD |
|
|
|
|
1.960 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.965 |
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.996 |
|
1.992 |
|
2.013 |
1.998 |
| density functional |
B1B95 |
1.997 |
|
|
|
|
|
| B3LYP |
2.024 |
|
2.019 |
|
2.028 |
2.018 |
| Moller Plesset perturbation |
MP2FC |
2.020 |
|
2.016 |
|
2.028 |
2.019 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
