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 | -636.414237 |
Energy at 298.15K | -636.416470 |
HF Energy | -635.789020 |
Nuclear repulsion energy | 148.228544 |
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' | 3353 | 3218 | ||||
2 | A' | 3243 | 3112 | ||||
3 | A' | 1714 | 1644 | ||||
4 | A' | 1435 | 1377 | ||||
5 | A' | 1211 | 1162 | ||||
6 | A' | 961 | 922 | ||||
7 | A' | 709 | 680 | ||||
8 | A' | 429 | 412 | ||||
9 | A' | 373 | 357 | ||||
10 | A" | 813 | 780 | ||||
11 | A" | 711 | 682 | ||||
12 | A" | 490 | 470 |
A | B | C |
---|---|---|
0.35048 | 0.16690 | 0.11306 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.446 | 0.000 |
C2 | -0.983 | 1.350 | 0.000 |
F3 | 1.304 | 0.813 | 0.000 |
Cl4 | -0.181 | -1.266 | 0.000 |
H5 | -0.742 | 2.403 | 0.000 |
H6 | -2.014 | 1.031 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3351 | 1.3547 | 1.7223 | 2.0924 | 2.0967 | C2 | 1.3351 | 2.3494 | 2.7362 | 1.0804 | 1.0788 | F3 | 1.3547 | 2.3494 | 2.5553 | 2.5912 | 3.3249 | Cl4 | 1.7223 | 2.7362 | 2.5553 | 3.7118 | 2.9383 | H5 | 2.0924 | 1.0804 | 2.5912 | 3.7118 | 1.8709 | H6 | 2.0967 | 1.0788 | 3.3249 | 2.9383 | 1.8709 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.675 | C1 | C2 | H6 | 120.217 | |
C2 | C1 | F3 | 121.725 | C2 | C1 | Cl4 | 126.536 | |
F3 | C1 | Cl4 | 111.739 | H5 | C2 | H6 | 120.107 |