Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2809.206242 |
Energy at 298.15K | |
HF Energy | -2809.039985 |
Nuclear repulsion energy | 162.759473 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2990 | 2881 | 31.54 | |||
2 | A1 | 1269 | 1223 | 2.44 | |||
3 | A1 | 600 | 578 | 38.16 | |||
4 | A1 | 294 | 283 | 11.77 | |||
5 | E | 3075 | 2963 | 22.91 | |||
5 | E | 3075 | 2963 | 22.91 | |||
6 | E | 1507 | 1452 | 0.12 | |||
6 | E | 1507 | 1452 | 0.12 | |||
7 | E | 658 | 634 | 106.02 | |||
7 | E | 658 | 634 | 106.02 | |||
8 | E | 128 | 124 | 27.14 | |||
8 | E | 128 | 124 | 27.14 |
A | B | C |
---|---|---|
5.24087 | 0.05249 | 0.05249 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.247 |
Mg2 | 0.000 | 0.000 | -1.145 |
Br3 | 0.000 | 0.000 | 1.262 |
H4 | 0.000 | 1.031 | -3.644 |
H5 | 0.893 | -0.516 | -3.644 |
H6 | -0.893 | -0.516 | -3.644 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.1016 | 4.5085 | 1.1051 | 1.1051 | 1.1051 | Mg2 | 2.1016 | 2.4069 | 2.7028 | 2.7028 | 2.7028 | Br3 | 4.5085 | 2.4069 | 5.0124 | 5.0124 | 5.0124 | H4 | 1.1051 | 2.7028 | 5.0124 | 1.7865 | 1.7865 | H5 | 1.1051 | 2.7028 | 5.0124 | 1.7865 | 1.7865 | H6 | 1.1051 | 2.7028 | 5.0124 | 1.7865 | 1.7865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.033 | |
Mg2 | C1 | H5 | 111.033 | Mg2 | C1 | H6 | 111.033 | |
H4 | C1 | H5 | 107.865 | H4 | C1 | H6 | 107.865 | |
H5 | C1 | H6 | 107.866 |