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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -511.756596 |
Energy at 298.15K | -511.761776 |
HF Energy | -511.584311 |
Nuclear repulsion energy | 75.680463 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3147 | 3038 | 17.53 | |||
2 | A' | 1453 | 1403 | 1.45 | |||
3 | A' | 1297 | 1252 | 58.41 | |||
4 | A' | 670 | 647 | 80.67 | |||
5 | A' | 579 | 559 | 13.52 | |||
6 | A' | 215 | 208 | 0.36 | |||
7 | A" | 3259 | 3145 | 3.18 | |||
8 | A" | 1154 | 1114 | 0.54 | |||
9 | A" | 854 | 825 | 4.96 |
A | B | C |
---|---|---|
0.90917 | 0.06435 | 0.06082 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.060 | 0.000 |
Br2 | 0.893 | -0.732 | 0.000 |
Cl3 | -1.874 | 0.946 | 0.000 |
H4 | 0.296 | 1.583 | 0.914 |
H5 | 0.296 | 1.583 | -0.914 |
C1 | Br2 | Cl3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 2.0018 | 1.8773 | 1.0939 | 1.0939 | Br2 | 2.0018 | 3.2359 | 2.5594 | 2.5594 | Cl3 | 1.8773 | 3.2359 | 2.4394 | 2.4394 | H4 | 1.0939 | 2.5594 | 2.4394 | 1.8271 | H5 | 1.0939 | 2.5594 | 2.4394 | 1.8271 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 113.023 | Br2 | C1 | H4 | 107.910 | |
Br2 | C1 | H5 | 107.910 | Cl3 | C1 | H4 | 107.425 | |
Cl3 | C1 | H5 | 107.425 | H4 | C1 | H5 | 113.260 |