Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2812.078821 |
Energy at 298.15K | |
HF Energy | -2811.693335 |
Nuclear repulsion energy | 164.180069 |
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 | 2999 | 2910 | ||||
2 | A1 | 1134 | 1100 | ||||
3 | A1 | 586 | 569 | ||||
4 | A1 | 294 | 285 | ||||
5 | E | 3088 | 2995 | ||||
5 | E | 3087 | 2995 | ||||
6 | E | 1422 | 1379 | ||||
6 | E | 1422 | 1379 | ||||
7 | E | 529 | 513 | ||||
7 | E | 529 | 513 | ||||
8 | E | 102 | 99 | ||||
8 | E | 102 | 99 |
A | B | C |
---|---|---|
5.25619 | 0.05338 | 0.05338 |
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 | -3.629 |
H5 | 0.892 | -0.515 | -3.629 |
H6 | -0.892 | -0.515 | -3.629 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.0947 | 4.4726 | 1.1072 | 1.1072 | 1.1072 | Mg2 | 2.0947 | 2.3779 | 2.7049 | 2.7049 | 2.7049 | Br3 | 4.4726 | 2.3779 | 4.9866 | 4.9866 | 4.9866 | H4 | 1.1072 | 2.7049 | 4.9866 | 1.7839 | 1.7839 | H5 | 1.1072 | 2.7049 | 4.9866 | 1.7839 | 1.7839 | H6 | 1.1072 | 2.7049 | 4.9866 | 1.7839 | 1.7839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.535 | |
Mg2 | C1 | H5 | 111.535 | Mg2 | C1 | H6 | 111.535 | |
H4 | C1 | H5 | 107.331 | H4 | C1 | H6 | 107.331 | |
H5 | C1 | H6 | 107.331 |