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 | -2812.700759 |
Energy at 298.15K | |
HF Energy | -2811.691090 |
Nuclear repulsion energy | 166.406787 |
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 | 3029 | 3029 | ||||
2 | A1 | 1167 | 1167 | ||||
3 | A1 | 612 | 612 | ||||
4 | A1 | 304 | 304 | ||||
5 | E | 3113 | 3113 | ||||
5 | E | 3113 | 3113 | ||||
6 | E | 1465 | 1465 | ||||
6 | E | 1465 | 1465 | ||||
7 | E | 576 | 576 | ||||
7 | E | 576 | 576 | ||||
8 | E | 101 | 101 | ||||
8 | E | 101 | 101 |
A | B | C |
---|---|---|
5.38793 | 0.05481 | 0.05481 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.182 |
Mg2 | 0.000 | 0.000 | -1.111 |
Br3 | 0.000 | 0.000 | 1.233 |
H4 | 0.000 | 1.017 | -3.582 |
H5 | 0.881 | -0.509 | -3.582 |
H6 | -0.881 | -0.509 | -3.582 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0719 | 4.4158 | 1.0931 | 1.0931 | 1.0931 | Mg2 | 2.0719 | 2.3440 | 2.6730 | 2.6730 | 2.6730 | Br3 | 4.4158 | 2.3440 | 4.9221 | 4.9221 | 4.9221 | H4 | 1.0931 | 2.6730 | 4.9221 | 1.7620 | 1.7620 | H5 | 1.0931 | 2.6730 | 4.9221 | 1.7620 | 1.7620 | H6 | 1.0931 | 2.6730 | 4.9221 | 1.7620 | 1.7620 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.464 | |
Mg2 | C1 | H5 | 111.464 | Mg2 | C1 | H6 | 111.464 | |
H4 | C1 | H5 | 107.407 | H4 | C1 | H6 | 107.407 | |
H5 | C1 | H6 | 107.407 |