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 | -2812.059983 |
Energy at 298.15K | |
HF Energy | -2811.693269 |
Nuclear repulsion energy | 163.940047 |
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 | 3041 | 2971 | ||||
2 | A1 | 1225 | 1197 | ||||
3 | A1 | 610 | 596 | ||||
4 | A1 | 307 | 300 | ||||
5 | E | 3129 | 3057 | ||||
5 | E | 3129 | 3057 | ||||
6 | E | 1508 | 1473 | ||||
6 | E | 1508 | 1473 | ||||
7 | E | 616 | 602 | ||||
7 | E | 616 | 602 | ||||
8 | E | 125 | 122 | ||||
8 | E | 125 | 122 |
A | B | C |
---|---|---|
5.25070 | 0.05319 | 0.05319 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.231 |
Mg2 | 0.000 | 0.000 | -1.127 |
Br3 | 0.000 | 0.000 | 1.252 |
H4 | 0.000 | 1.030 | -3.638 |
H5 | 0.892 | -0.515 | -3.638 |
H6 | -0.892 | -0.515 | -3.638 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.1032 | 4.4826 | 1.1080 | 1.1080 | 1.1080 | Mg2 | 2.1032 | 2.3794 | 2.7136 | 2.7136 | 2.7136 | Br3 | 4.4826 | 2.3794 | 4.9971 | 4.9971 | 4.9971 | H4 | 1.1080 | 2.7136 | 4.9971 | 1.7848 | 1.7848 | H5 | 1.1080 | 2.7136 | 4.9971 | 1.7848 | 1.7848 | H6 | 1.1080 | 2.7136 | 4.9971 | 1.7848 | 1.7848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.557 | |
Mg2 | C1 | H5 | 111.557 | Mg2 | C1 | H6 | 111.557 | |
H4 | C1 | H5 | 107.307 | H4 | C1 | H6 | 107.307 | |
H5 | C1 | H6 | 107.307 |