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 | -2812.078068 |
Energy at 298.15K | |
HF Energy | -2811.693355 |
Nuclear repulsion energy | 164.205404 |
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 | 3006 | 2932 | ||||
2 | A1 | 1133 | 1105 | ||||
3 | A1 | 587 | 573 | ||||
4 | A1 | 294 | 287 | ||||
5 | E | 3098 | 3021 | ||||
5 | E | 3098 | 3021 | ||||
6 | E | 1423 | 1388 | ||||
6 | E | 1423 | 1388 | ||||
7 | E | 529 | 516 | ||||
7 | E | 529 | 516 | ||||
8 | E | 103 | 100 | ||||
8 | E | 103 | 100 |
A | B | C |
---|---|---|
5.25975 | 0.05340 | 0.05340 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.222 |
Mg2 | 0.000 | 0.000 | -1.128 |
Br3 | 0.000 | 0.000 | 1.250 |
H4 | 0.000 | 1.030 | -3.628 |
H5 | 0.892 | -0.515 | -3.628 |
H6 | -0.892 | -0.515 | -3.628 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0945 | 4.4720 | 1.1068 | 1.1068 | 1.1068 | Mg2 | 2.0945 | 2.3776 | 2.7043 | 2.7043 | 2.7043 | Br3 | 4.4720 | 2.3776 | 4.9857 | 4.9857 | 4.9857 | H4 | 1.1068 | 2.7043 | 4.9857 | 1.7833 | 1.7833 | H5 | 1.1068 | 2.7043 | 4.9857 | 1.7833 | 1.7833 | H6 | 1.1068 | 2.7043 | 4.9857 | 1.7833 | 1.7833 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.530 | |
Mg2 | C1 | H5 | 111.530 | Mg2 | C1 | H6 | 111.530 | |
H4 | C1 | H5 | 107.336 | H4 | C1 | H6 | 107.336 | |
H5 | C1 | H6 | 107.336 |