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 | -633.012178 |
Energy at 298.15K | -633.014360 |
HF Energy | -632.624069 |
Nuclear repulsion energy | 141.002582 |
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' | 3279 | 3209 | ||||
2 | A' | 3204 | 3136 | ||||
3 | A' | 1699 | 1663 | ||||
4 | A' | 1397 | 1368 | ||||
5 | A' | 1267 | 1240 | ||||
6 | A' | 1055 | 1033 | ||||
7 | A' | 751 | 735 | ||||
8 | A' | 594 | 581 | ||||
9 | A' | 188 | 184 | ||||
10 | A" | 940 | 920 | ||||
11 | A" | 775 | 759 | ||||
12 | A" | 441 | 431 |
A | B | C |
---|---|---|
0.49263 | 0.11973 | 0.09632 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.942 | 0.000 |
C2 | 1.258 | 0.504 | 0.000 |
Cl3 | -1.399 | -0.255 | 0.000 |
F4 | 1.601 | -0.834 | 0.000 |
H5 | -0.283 | 1.985 | 0.000 |
H6 | 2.110 | 1.178 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3318 | 1.8413 | 2.3910 | 1.0808 | 2.1229 | C2 | 1.3318 | 2.7634 | 1.3815 | 2.1370 | 1.0862 | Cl3 | 1.8413 | 2.7634 | 3.0557 | 2.5027 | 3.7903 | F4 | 2.3910 | 1.3815 | 3.0557 | 3.3906 | 2.0754 | H5 | 1.0808 | 2.1370 | 2.5027 | 3.3906 | 2.5251 | H6 | 2.1229 | 1.0862 | 3.7903 | 2.0754 | 2.5251 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.571 | C1 | C2 | H6 | 122.472 | |
C2 | C1 | Cl3 | 120.273 | C2 | C1 | H5 | 124.362 | |
Cl3 | C1 | H5 | 115.365 | F4 | C2 | H6 | 113.956 |