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 | -636.376001 |
Energy at 298.15K | -636.378045 |
HF Energy | -635.774967 |
Nuclear repulsion energy | 139.307751 |
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' | 3255 | 3132 | ||||
2 | A' | 3243 | 3120 | ||||
3 | A' | 1717 | 1652 | ||||
4 | A' | 1340 | 1290 | ||||
5 | A' | 1268 | 1220 | ||||
6 | A' | 1167 | 1123 | ||||
7 | A' | 896 | 862 | ||||
8 | A' | 450 | 433 | ||||
9 | A' | 273 | 263 | ||||
10 | A" | 911 | 877 | ||||
11 | A" | 766 | 737 | ||||
12 | A" | 271 | 261 |
A | B | C |
---|---|---|
1.78885 | 0.08107 | 0.07756 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.478 | 0.000 |
C2 | 1.024 | -0.380 | 0.000 |
Cl3 | -1.641 | -0.084 | 0.000 |
F4 | 2.297 | 0.082 | 0.000 |
H5 | 0.133 | 1.556 | 0.000 |
H6 | 0.952 | -1.465 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3364 | 1.7347 | 2.3305 | 1.0858 | 2.1639 | C2 | 1.3364 | 2.6818 | 1.3538 | 2.1314 | 1.0870 | Cl3 | 1.7347 | 2.6818 | 3.9412 | 2.4158 | 2.9382 | F4 | 2.3305 | 1.3538 | 3.9412 | 2.6177 | 2.0496 | H5 | 1.0858 | 2.1314 | 2.4158 | 2.6177 | 3.1299 | H6 | 2.1639 | 1.0870 | 2.9382 | 2.0496 | 3.1299 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.054 | C1 | C2 | H6 | 126.171 | |
C2 | C1 | Cl3 | 121.127 | C2 | C1 | H5 | 122.933 | |
Cl3 | C1 | H5 | 115.940 | F4 | C2 | H6 | 113.775 |