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 | -2812.050826 |
Energy at 298.15K | |
HF Energy | -2811.693336 |
Nuclear repulsion energy | 164.041211 |
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 | 3011 | 2916 | 29.24 | |||
2 | A1 | 1157 | 1121 | 2.69 | |||
3 | A1 | 598 | 580 | 80.50 | |||
4 | A1 | 295 | 286 | 13.91 | |||
5 | E | 3096 | 2999 | 19.62 | |||
5 | E | 3096 | 2999 | 19.62 | |||
6 | E | 1435 | 1390 | 0.33 | |||
6 | E | 1435 | 1390 | 0.33 | |||
7 | E | 564 | 546 | 71.50 | |||
7 | E | 564 | 546 | 71.50 | |||
8 | E | 105 | 102 | 29.54 | |||
8 | E | 105 | 102 | 29.54 |
A | B | C |
---|---|---|
5.26101 | 0.05326 | 0.05326 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -3.228 |
Mg2 | 0.000 | 0.000 | -1.127 |
Br3 | 0.000 | 0.000 | 1.251 |
H4 | 0.000 | 1.029 | -3.635 |
H5 | 0.892 | -0.515 | -3.635 |
H6 | -0.892 | -0.515 | -3.635 |
C1 | Mg2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 2.1008 | 4.4793 | 1.1069 | 1.1069 | 1.1069 | Mg2 | 2.1008 | 2.3785 | 2.7105 | 2.7105 | 2.7105 | Br3 | 4.4793 | 2.3785 | 4.9932 | 4.9932 | 4.9932 | H4 | 1.1069 | 2.7105 | 4.9932 | 1.7831 | 1.7831 | H5 | 1.1069 | 2.7105 | 4.9932 | 1.7831 | 1.7831 | H6 | 1.1069 | 2.7105 | 4.9932 | 1.7831 | 1.7831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | Mg2 | Br3 | 180.000 | Mg2 | C1 | H4 | 111.553 | |
Mg2 | C1 | H5 | 111.553 | Mg2 | C1 | H6 | 111.553 | |
H4 | C1 | H5 | 107.312 | H4 | C1 | H6 | 107.312 | |
H5 | C1 | H6 | 107.312 |