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 | -636.380639 |
Energy at 298.15K | -636.382878 |
HF Energy | -635.776894 |
Nuclear repulsion energy | 148.231649 |
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' | 3309 | 3175 | ||||
2 | A' | 3208 | 3077 | ||||
3 | A' | 1724 | 1654 | ||||
4 | A' | 1432 | 1374 | ||||
5 | A' | 1234 | 1183 | ||||
6 | A' | 971 | 932 | ||||
7 | A' | 705 | 677 | ||||
8 | A' | 431 | 413 | ||||
9 | A' | 371 | 356 | ||||
10 | A" | 824 | 790 | ||||
11 | A" | 721 | 691 | ||||
12 | A" | 504 | 483 |
A | B | C |
---|---|---|
0.35083 | 0.16680 | 0.11305 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.451 | 0.000 |
C2 | -1.005 | 1.329 | 0.000 |
F3 | 1.290 | 0.836 | 0.000 |
Cl4 | -0.162 | -1.270 | 0.000 |
H5 | -0.787 | 2.393 | 0.000 |
H6 | -2.035 | 0.992 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3341 | 1.3462 | 1.7284 | 2.0949 | 2.1060 | C2 | 1.3341 | 2.3472 | 2.7315 | 1.0860 | 1.0842 | F3 | 1.3462 | 2.3472 | 2.5577 | 2.5957 | 3.3292 | Cl4 | 1.7284 | 2.7315 | 2.5577 | 3.7151 | 2.9366 | H5 | 2.0949 | 1.0860 | 2.5957 | 3.7151 | 1.8763 | H6 | 2.1060 | 1.0842 | 3.3292 | 2.9366 | 1.8763 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.561 | C1 | C2 | H6 | 120.771 | |
C2 | C1 | F3 | 122.262 | C2 | C1 | Cl4 | 125.748 | |
F3 | C1 | Cl4 | 111.990 | H5 | C2 | H6 | 119.668 |