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 | -5638.251812 |
Energy at 298.15K | -5638.258978 |
HF Energy | -5637.719418 |
Nuclear repulsion energy | 576.575736 |
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' | 3269 | 3080 | 2.45 | |||
2 | A' | 1282 | 1208 | 29.48 | |||
3 | A' | 807 | 761 | 92.37 | |||
4 | A' | 590 | 556 | 6.02 | |||
5 | A' | 292 | 275 | 0.08 | |||
6 | A' | 179 | 169 | 0.02 | |||
7 | A" | 1216 | 1146 | 45.82 | |||
8 | A" | 691 | 651 | 85.22 | |||
9 | A" | 212 | 200 | 0.03 |
A | B | C |
---|---|---|
0.08244 | 0.04159 | 0.02824 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.238 | 0.627 | 0.000 |
H2 | -1.159 | 1.193 | 0.000 |
Cl3 | 1.130 | 1.732 | 0.000 |
Br4 | -0.238 | -0.491 | 1.590 |
Br5 | -0.238 | -0.491 | -1.590 |
C1 | H2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0813 | 1.7588 | 1.9436 | 1.9436 | H2 | 1.0813 | 2.3517 | 2.4927 | 2.4927 | Cl3 | 1.7588 | 2.3517 | 3.0567 | 3.0567 | Br4 | 1.9436 | 2.4927 | 3.0567 | 3.1792 | Br5 | 1.9436 | 2.4927 | 3.0567 | 3.1792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Cl3 | 109.474 | H2 | C1 | Br4 | 107.541 | |
H2 | C1 | Br5 | 107.541 | Cl3 | C1 | Br4 | 111.203 | |
Cl3 | C1 | Br5 | 111.203 | Br4 | C1 | Br5 | 109.741 |