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 | -5615.858303 |
Energy at 298.15K | -5615.865204 |
HF Energy | -5615.607380 |
Nuclear repulsion energy | 551.258441 |
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' | 3208 | 3111 | ||||
2 | A' | 1193 | 1157 | ||||
3 | A' | 642 | 622 | ||||
4 | A' | 511 | 495 | ||||
5 | A' | 252 | 244 | ||||
6 | A' | 160 | 155 | ||||
7 | A" | 1188 | 1152 | ||||
8 | A" | 670 | 649 | ||||
9 | A" | 183 | 177 |
A | B | C |
---|---|---|
0.07525 | 0.03780 | 0.02566 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.256 | 0.586 | 0.000 |
H2 | -1.145 | 1.209 | 0.000 |
Cl3 | 1.213 | 1.809 | 0.000 |
Br4 | -0.256 | -0.507 | 1.669 |
Br5 | -0.256 | -0.507 | -1.669 |
C1 | H2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0862 | 1.9113 | 1.9944 | 1.9944 | H2 | 1.0862 | 2.4331 | 2.5534 | 2.5534 | Cl3 | 1.9113 | 2.4331 | 3.2097 | 3.2097 | Br4 | 1.9944 | 2.5534 | 3.2097 | 3.3371 | Br5 | 1.9944 | 2.5534 | 3.2097 | 3.3371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Cl3 | 105.176 | H2 | C1 | Br4 | 108.332 | |
H2 | C1 | Br5 | 108.332 | Cl3 | C1 | Br4 | 110.517 | |
Cl3 | C1 | Br5 | 110.517 | Br4 | C1 | Br5 | 113.573 |