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 | -2812.038904 |
Energy at 298.15K | |
HF Energy | -2811.688129 |
Nuclear repulsion energy | 165.114708 |
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 | 3040 | 3040 | 24.59 | |||
2 | A1 | 1172 | 1172 | 3.92 | |||
3 | A1 | 608 | 608 | 73.93 | |||
4 | A1 | 306 | 306 | 12.81 | |||
5 | E | 3130 | 3130 | 16.27 | |||
5 | E | 3130 | 3130 | 16.27 | |||
6 | E | 1453 | 1453 | 0.08 | |||
6 | E | 1453 | 1453 | 0.08 | |||
7 | E | 580 | 580 | 83.98 | |||
7 | E | 580 | 580 | 83.98 | |||
8 | E | 105 | 105 | 27.87 | |||
8 | E | 105 | 105 | 27.87 |
A | B | C |
---|---|---|
5.26593 | 0.05396 | 0.05396 |
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 | -1.116 |
Br3 | 0.000 | 0.000 | 1.243 |
H4 | 0.000 | 1.029 | -3.617 |
H5 | 0.891 | -0.514 | -3.617 |
H6 | -0.891 | -0.514 | -3.617 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0929 | 4.4518 | 1.1068 | 1.1068 | 1.1068 | Mg2 | 2.0929 | 2.3589 | 2.7040 | 2.7040 | 2.7040 | Br3 | 4.4518 | 2.3589 | 4.9673 | 4.9673 | 4.9673 | H4 | 1.1068 | 2.7040 | 4.9673 | 1.7822 | 1.7822 | H5 | 1.1068 | 2.7040 | 4.9673 | 1.7822 | 1.7822 | H6 | 1.1068 | 2.7040 | 4.9673 | 1.7822 | 1.7822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.617 | |
Mg2 | C1 | H5 | 111.617 | Mg2 | C1 | H6 | 111.617 | |
H4 | C1 | H5 | 107.243 | H4 | C1 | H6 | 107.243 | |
H5 | C1 | H6 | 107.243 |