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 | -632.977088 |
Energy at 298.15K | -632.979122 |
HF Energy | -632.623463 |
Nuclear repulsion energy | 135.913740 |
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' | 3324 | 3173 | 6.91 | |||
2 | A' | 3277 | 3129 | 1.35 | |||
3 | A' | 1708 | 1630 | 15.47 | |||
4 | A' | 1398 | 1335 | 0.82 | |||
5 | A' | 1251 | 1194 | 5.60 | |||
6 | A' | 1140 | 1088 | 84.99 | |||
7 | A' | 796 | 760 | 36.05 | |||
8 | A' | 422 | 403 | 2.32 | |||
9 | A' | 264 | 252 | 7.33 | |||
10 | A" | 988 | 943 | 65.44 | |||
11 | A" | 847 | 808 | 32.19 | |||
12 | A" | 269 | 257 | 3.00 |
A | B | C |
---|---|---|
1.73968 | 0.07676 | 0.07351 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.519 | 0.000 |
C2 | 1.062 | -0.278 | 0.000 |
Cl3 | -1.679 | -0.222 | 0.000 |
F4 | 2.349 | 0.232 | 0.000 |
H5 | 0.023 | 1.596 | 0.000 |
H6 | 1.013 | -1.358 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3282 | 1.8356 | 2.3661 | 1.0774 | 2.1331 | C2 | 1.3282 | 2.7424 | 1.3833 | 2.1431 | 1.0810 | Cl3 | 1.8356 | 2.7424 | 4.0533 | 2.4908 | 2.9226 | F4 | 2.3661 | 1.3833 | 4.0533 | 2.6963 | 2.0758 | H5 | 1.0774 | 2.1431 | 2.4908 | 2.6963 | 3.1157 | H6 | 2.1331 | 1.0810 | 2.9226 | 2.0758 | 3.1157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.508 | C1 | C2 | H6 | 124.279 | |
C2 | C1 | Cl3 | 119.311 | C2 | C1 | H5 | 125.647 | |
Cl3 | C1 | H5 | 115.042 | F4 | C2 | H6 | 114.212 |