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 | -1057.477221 |
Energy at 298.15K | -1057.479222 |
HF Energy | -1056.880646 |
Nuclear repulsion energy | 210.218481 |
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' | 3198 | 3046 | 9.56 | |||
2 | A' | 1352 | 1288 | 22.47 | |||
3 | A' | 1131 | 1078 | 199.56 | |||
4 | A' | 757 | 721 | 42.40 | |||
5 | A' | 466 | 444 | 1.78 | |||
6 | A' | 285 | 271 | 0.19 | |||
7 | A" | 1276 | 1215 | 65.10 | |||
8 | A" | 833 | 793 | 240.61 | |||
9 | A" | 375 | 357 | 0.18 |
A | B | C |
---|---|---|
0.23049 | 0.10842 | 0.07718 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.178 | 0.522 | 0.000 |
H2 | -1.088 | 1.136 | 0.000 |
F3 | 0.912 | 1.322 | 0.000 |
Cl4 | -0.178 | -0.475 | 1.466 |
Cl5 | -0.178 | -0.475 | -1.466 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0972 | 1.3518 | 1.7736 | 1.7736 | H2 | 1.0972 | 2.0085 | 2.3608 | 2.3608 | F3 | 1.3518 | 2.0085 | 2.5629 | 2.5629 | Cl4 | 1.7736 | 2.3608 | 2.5629 | 2.9327 | Cl5 | 1.7736 | 2.3608 | 2.5629 | 2.9327 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.754 | H2 | C1 | Cl4 | 108.327 | |
H2 | C1 | Cl5 | 108.327 | F3 | C1 | Cl4 | 109.435 | |
F3 | C1 | Cl5 | 109.435 | Cl4 | C1 | Cl5 | 111.536 |