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 | -2812.023641 |
Energy at 298.15K | |
HF Energy | -2811.688108 |
Nuclear repulsion energy | 165.041682 |
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 | 3044 | 2912 | 24.30 | |||
2 | A1 | 1174 | 1123 | 3.12 | |||
3 | A1 | 607 | 581 | 75.78 | |||
4 | A1 | 305 | 292 | 13.17 | |||
5 | E | 3135 | 2999 | 15.15 | |||
5 | E | 3135 | 2999 | 15.15 | |||
6 | E | 1454 | 1391 | 0.06 | |||
6 | E | 1454 | 1391 | 0.06 | |||
7 | E | 580 | 555 | 84.83 | |||
7 | E | 580 | 555 | 84.83 | |||
8 | E | 105 | 100 | 28.67 | |||
8 | E | 105 | 100 | 28.67 |
A | B | C |
---|---|---|
5.26278 | 0.05392 | 0.05392 |
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 | -1.117 |
Br3 | 0.000 | 0.000 | 1.243 |
H4 | 0.000 | 1.029 | -3.618 |
H5 | 0.891 | -0.515 | -3.618 |
H6 | -0.891 | -0.515 | -3.618 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0923 | 4.4528 | 1.1074 | 1.1074 | 1.1074 | Mg2 | 2.0923 | 2.3605 | 2.7044 | 2.7044 | 2.7044 | Br3 | 4.4528 | 2.3605 | 4.9691 | 4.9691 | 4.9691 | H4 | 1.1074 | 2.7044 | 4.9691 | 1.7828 | 1.7828 | H5 | 1.1074 | 2.7044 | 4.9691 | 1.7828 | 1.7828 | H6 | 1.1074 | 2.7044 | 4.9691 | 1.7828 | 1.7828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.649 | |
Mg2 | C1 | H5 | 111.649 | Mg2 | C1 | H6 | 111.649 | |
H4 | C1 | H5 | 107.209 | H4 | C1 | H6 | 107.209 | |
H5 | C1 | H6 | 107.209 |