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 | -3513.807524 |
Energy at 298.15K | -3513.811901 |
HF Energy | -3513.280067 |
Nuclear repulsion energy | 391.303212 |
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' | 3197 | 3058 | 0.17 | |||
2 | A' | 1252 | 1198 | 26.41 | |||
3 | A' | 730 | 699 | 91.46 | |||
4 | A' | 615 | 588 | 6.13 | |||
5 | A' | 329 | 314 | 0.28 | |||
6 | A' | 227 | 217 | 0.25 | |||
7 | A" | 1298 | 1241 | 15.40 | |||
8 | A" | 741 | 708 | 103.83 | |||
9 | A" | 219 | 210 | 0.10 |
A | B | C |
---|---|---|
0.10624 | 0.05988 | 0.03940 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.690 | -0.115 | 0.000 |
H2 | -1.593 | 0.490 | 0.000 |
Br3 | 0.834 | 1.103 | 0.000 |
Cl4 | -0.690 | -1.130 | 1.477 |
Cl5 | -0.690 | -1.130 | -1.477 |
C1 | H2 | Br3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0866 | 1.9517 | 1.7915 | 1.7915 | H2 | 1.0866 | 2.5038 | 2.3701 | 2.3701 | Br3 | 1.9517 | 2.5038 | 3.0806 | 3.0806 | Cl4 | 1.7915 | 2.3701 | 3.0806 | 2.9533 | Cl5 | 1.7915 | 2.3701 | 3.0806 | 2.9533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 107.553 | H2 | C1 | Cl4 | 108.369 | |
H2 | C1 | Cl5 | 108.369 | Br3 | C1 | Cl4 | 110.700 | |
Br3 | C1 | Cl5 | 110.700 | Cl4 | C1 | Cl5 | 111.027 |