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 | -5643.727734 |
Energy at 298.15K | -5643.734884 |
HF Energy | -5642.883797 |
Nuclear repulsion energy | 577.539350 |
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' | 3216 | 3027 | 1.57 | |||
2 | A' | 1239 | 1166 | 21.49 | |||
3 | A' | 790 | 743 | 95.88 | |||
4 | A' | 586 | 551 | 3.77 | |||
5 | A' | 287 | 270 | 0.06 | |||
6 | A' | 172 | 162 | 0.01 | |||
7 | A" | 1202 | 1132 | 37.35 | |||
8 | A" | 716 | 674 | 86.89 | |||
9 | A" | 205 | 193 | 0.06 |
A | B | C |
---|---|---|
0.08325 | 0.04144 | 0.02823 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.232 | 0.592 | 0.000 |
H2 | -1.154 | 1.154 | 0.000 |
Cl3 | 1.107 | 1.741 | 0.000 |
Br4 | -0.232 | -0.490 | 1.593 |
Br5 | -0.232 | -0.490 | -1.593 |
C1 | H2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0790 | 1.7647 | 1.9263 | 1.9263 | H2 | 1.0790 | 2.3361 | 2.4679 | 2.4679 | Cl3 | 1.7647 | 2.3361 | 3.0515 | 3.0515 | Br4 | 1.9263 | 2.4679 | 3.0515 | 3.1870 | Br5 | 1.9263 | 2.4679 | 3.0515 | 3.1870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Cl3 | 108.029 | H2 | C1 | Br4 | 107.003 | |
H2 | C1 | Br5 | 107.003 | Cl3 | C1 | Br4 | 111.452 | |
Cl3 | C1 | Br5 | 111.452 | Br4 | C1 | Br5 | 111.630 |