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 | -2809.531028 |
Energy at 298.15K | |
HF Energy | -2809.201080 |
Nuclear repulsion energy | 165.231857 |
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 | 3062 | 2938 | ||||
2 | A1 | 1197 | 1149 | ||||
3 | A1 | 606 | 581 | ||||
4 | A1 | 300 | 288 | ||||
5 | E | 3155 | 3028 | ||||
5 | E | 3155 | 3028 | ||||
6 | E | 1487 | 1427 | ||||
6 | E | 1487 | 1426 | ||||
7 | E | 607 | 583 | ||||
7 | E | 607 | 583 | ||||
8 | E | 157 | 151 | ||||
8 | E | 157 | 150 |
A | B | C |
---|---|---|
5.34660 | 0.05400 | 0.05400 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.209 |
Mg2 | 0.000 | 0.000 | -1.119 |
Br3 | 0.000 | 0.000 | 1.242 |
H4 | 0.000 | 1.021 | -3.602 |
H5 | 0.884 | -0.511 | -3.602 |
H6 | -0.884 | -0.511 | -3.602 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0897 | 4.4512 | 1.0944 | 1.0944 | 1.0944 | Mg2 | 2.0897 | 2.3615 | 2.6851 | 2.6851 | 2.6851 | Br3 | 4.4512 | 2.3615 | 4.9513 | 4.9513 | 4.9513 | H4 | 1.0944 | 2.6851 | 4.9513 | 1.7688 | 1.7688 | H5 | 1.0944 | 2.6851 | 4.9513 | 1.7688 | 1.7688 | H6 | 1.0944 | 2.6851 | 4.9513 | 1.7688 | 1.7688 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.078 | |
Mg2 | C1 | H5 | 111.078 | Mg2 | C1 | H6 | 111.078 | |
H4 | C1 | H5 | 107.818 | H4 | C1 | H6 | 107.818 | |
H5 | C1 | H6 | 107.818 |