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 | -7748.718648 |
Energy at 298.15K | -7748.728493 |
HF Energy | -7748.143470 |
Nuclear repulsion energy | 810.471155 |
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 | 3261 | 3063 | 6.58 | |||
2 | A1 | 563 | 529 | 0.55 | |||
3 | A1 | 235 | 221 | 0.00 | |||
4 | E | 1210 | 1136 | 39.82 | |||
4 | E | 1210 | 1136 | 39.82 | |||
5 | E | 687 | 645 | 83.69 | |||
5 | E | 687 | 645 | 83.69 | |||
6 | E | 164 | 154 | 0.01 | |||
6 | E | 164 | 154 | 0.01 |
A | B | C |
---|---|---|
0.04166 | 0.04166 | 0.02119 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.559 |
H2 | 0.000 | 0.000 | 1.641 |
Br3 | 0.000 | 1.833 | -0.048 |
Br4 | 1.587 | -0.916 | -0.048 |
Br5 | -1.587 | -0.916 | -0.048 |
C1 | H2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0821 | 1.9306 | 1.9306 | 1.9306 | H2 | 1.0821 | 2.4921 | 2.4921 | 2.4921 | Br3 | 1.9306 | 2.4921 | 3.1747 | 3.1747 | Br4 | 1.9306 | 2.4921 | 3.1747 | 3.1747 | Br5 | 1.9306 | 2.4921 | 3.1747 | 3.1747 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 108.304 | H2 | C1 | Br4 | 108.304 | |
H2 | C1 | Br5 | 108.304 | Br3 | C1 | Br4 | 110.612 | |
Br3 | C1 | Br5 | 110.612 | Br4 | C1 | Br5 | 110.612 |