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 | -835.743210 |
Energy at 298.15K | -835.747130 |
HF Energy | -834.749952 |
Nuclear repulsion energy | 322.076919 |
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' | 3137 | 2972 | 8.66 | |||
2 | A' | 1476 | 1398 | 31.75 | |||
3 | A' | 1395 | 1322 | 105.95 | |||
4 | A' | 1319 | 1249 | 130.22 | |||
5 | A' | 1218 | 1154 | 242.07 | |||
6 | A' | 880 | 834 | 23.69 | |||
7 | A' | 817 | 774 | 20.61 | |||
8 | A' | 651 | 616 | 28.31 | |||
9 | A' | 546 | 517 | 6.81 | |||
10 | A' | 362 | 343 | 0.51 | |||
11 | A' | 187 | 177 | 1.62 | |||
12 | A" | 3208 | 3039 | 0.75 | |||
13 | A" | 1350 | 1279 | 197.80 | |||
14 | A" | 1147 | 1087 | 80.79 | |||
15 | A" | 926 | 877 | 7.79 | |||
16 | A" | 543 | 514 | 2.79 | |||
17 | A" | 353 | 334 | 0.78 | |||
18 | A" | 100 | 95 | 2.95 |
A | B | C |
---|---|---|
0.17663 | 0.05942 | 0.05881 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.862 | 0.491 | 0.000 |
C2 | 0.657 | 0.429 | 0.000 |
Cl3 | -1.592 | -1.135 | 0.000 |
H4 | -1.189 | 1.031 | 0.900 |
H5 | -1.189 | 1.031 | -0.900 |
F6 | 1.136 | 1.687 | 0.000 |
F7 | 1.136 | -0.193 | 1.083 |
F8 | 1.136 | -0.193 | -1.083 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5200 | 1.7822 | 1.0998 | 1.0998 | 2.3283 | 2.3733 | 2.3733 | C2 | 1.5200 | 2.7388 | 2.1402 | 2.1402 | 1.3463 | 1.3379 | 1.3379 | Cl3 | 1.7822 | 2.7388 | 2.3802 | 2.3802 | 3.9246 | 3.0822 | 3.0822 | H4 | 1.0998 | 2.1402 | 2.3802 | 1.8010 | 2.5778 | 2.6337 | 3.2923 | H5 | 1.0998 | 2.1402 | 2.3802 | 1.8010 | 2.5778 | 3.2923 | 2.6337 | F6 | 2.3283 | 1.3463 | 3.9246 | 2.5778 | 2.5778 | 2.1699 | 2.1699 | F7 | 2.3733 | 1.3379 | 3.0822 | 2.6337 | 3.2923 | 2.1699 | 2.1669 | F8 | 2.3733 | 1.3379 | 3.0822 | 3.2923 | 2.6337 | 2.1699 | 2.1669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.493 | C1 | C2 | F7 | 112.130 | |
C1 | C2 | F8 | 112.130 | C2 | C1 | Cl3 | 111.824 | |
C2 | C1 | H4 | 108.494 | C2 | C1 | H5 | 108.494 | |
Cl3 | C1 | H4 | 109.046 | Cl3 | C1 | H5 | 109.046 | |
H4 | C1 | H5 | 109.922 | F6 | C2 | F7 | 107.879 | |
F6 | C2 | F8 | 107.879 | F7 | C2 | F8 | 108.162 |