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 | -2812.051456 |
Energy at 298.15K | |
HF Energy | -2811.694142 |
Nuclear repulsion energy | 164.211121 |
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 | 3018 | 3018 | 28.66 | |||
2 | A1 | 1158 | 1158 | 2.06 | |||
3 | A1 | 602 | 602 | 81.72 | |||
4 | A1 | 297 | 297 | 14.33 | |||
5 | E | 3106 | 3106 | 18.20 | |||
5 | E | 3106 | 3106 | 18.20 | |||
6 | E | 1441 | 1441 | 0.24 | |||
6 | E | 1441 | 1441 | 0.24 | |||
7 | E | 571 | 571 | 73.33 | |||
7 | E | 571 | 571 | 73.33 | |||
8 | E | 105 | 105 | 30.47 | |||
8 | E | 105 | 105 | 30.47 |
A | B | C |
---|---|---|
5.27234 | 0.05336 | 0.05336 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.225 |
Mg2 | 0.000 | 0.000 | -1.125 |
Br3 | 0.000 | 0.000 | 1.250 |
H4 | 0.000 | 1.028 | -3.633 |
H5 | 0.891 | -0.514 | -3.633 |
H6 | -0.891 | -0.514 | -3.633 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.1002 | 4.4754 | 1.1061 | 1.1061 | 1.1061 | Mg2 | 2.1002 | 2.3752 | 2.7104 | 2.7104 | 2.7104 | Br3 | 4.4754 | 2.3752 | 4.9900 | 4.9900 | 4.9900 | H4 | 1.1061 | 2.7104 | 4.9900 | 1.7812 | 1.7812 | H5 | 1.1061 | 2.7104 | 4.9900 | 1.7812 | 1.7812 | H6 | 1.1061 | 2.7104 | 4.9900 | 1.7812 | 1.7812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.615 | |
Mg2 | C1 | H5 | 111.615 | Mg2 | C1 | H6 | 111.615 | |
H4 | C1 | H5 | 107.245 | H4 | C1 | H6 | 107.245 | |
H5 | C1 | H6 | 107.245 |