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 | -1057.534424 |
Energy at 298.15K | -1057.536453 |
HF Energy | -1056.915360 |
Nuclear repulsion energy | 211.241323 |
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' | 3211 | 3051 | 8.81 | |||
2 | A' | 1387 | 1318 | 24.35 | |||
3 | A' | 1124 | 1068 | 199.09 | |||
4 | A' | 768 | 730 | 42.43 | |||
5 | A' | 472 | 448 | 1.54 | |||
6 | A' | 294 | 279 | 0.06 | |||
7 | A" | 1336 | 1270 | 70.60 | |||
8 | A" | 846 | 804 | 257.84 | |||
9 | A" | 382 | 363 | 0.32 |
A | B | C |
---|---|---|
0.23410 | 0.10905 | 0.07785 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.176 | 0.515 | 0.000 |
H2 | -1.078 | 1.121 | 0.000 |
F3 | 0.901 | 1.318 | 0.000 |
Cl4 | -0.176 | -0.473 | 1.463 |
Cl5 | -0.176 | -0.473 | -1.463 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0872 | 1.3437 | 1.7653 | 1.7653 | H2 | 1.0872 | 1.9887 | 2.3445 | 2.3445 | F3 | 1.3437 | 1.9887 | 2.5514 | 2.5514 | Cl4 | 1.7653 | 2.3445 | 2.5514 | 2.9267 | Cl5 | 1.7653 | 2.3445 | 2.5514 | 2.9267 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.333 | H2 | C1 | Cl4 | 108.190 | |
H2 | C1 | Cl5 | 108.190 | F3 | C1 | Cl4 | 109.548 | |
F3 | C1 | Cl5 | 109.548 | Cl4 | C1 | Cl5 | 111.981 |