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 | -1195.980261 |
Energy at 298.15K | -1195.983846 |
HF Energy | -1194.883294 |
Nuclear repulsion energy | 378.914092 |
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' | 3196 | 3045 | 11.99 | |||
2 | A' | 3183 | 3032 | 4.46 | |||
3 | A' | 1460 | 1391 | 36.81 | |||
4 | A' | 1289 | 1228 | 0.94 | |||
5 | A' | 1163 | 1108 | 113.73 | |||
6 | A' | 1097 | 1045 | 42.35 | |||
7 | A' | 821 | 782 | 28.41 | |||
8 | A' | 586 | 558 | 6.93 | |||
9 | A' | 411 | 391 | 18.12 | |||
10 | A' | 352 | 335 | 10.42 | |||
11 | A' | 257 | 245 | 0.22 | |||
12 | A" | 1413 | 1346 | 9.10 | |||
13 | A" | 1288 | 1227 | 19.00 | |||
14 | A" | 1141 | 1087 | 168.08 | |||
15 | A" | 860 | 819 | 113.03 | |||
16 | A" | 406 | 387 | 0.84 | |||
17 | A" | 184 | 175 | 1.44 | |||
18 | A" | 82 | 78 | 0.84 |
A | B | C |
---|---|---|
0.08267 | 0.07086 | 0.03951 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.411 | -0.232 | 0.000 |
C2 | -0.352 | 1.085 | 0.000 |
H3 | 1.484 | -0.062 | 0.000 |
H4 | -1.425 | 0.915 | 0.000 |
Cl5 | -0.008 | -1.134 | 1.470 |
Cl6 | -0.008 | -1.134 | -1.470 |
F7 | -0.008 | 1.810 | 1.092 |
F8 | -0.008 | 1.810 | -1.092 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5222 | 1.0863 | 2.1649 | 1.7746 | 1.7746 | 2.3535 | 2.3535 | C2 | 1.5222 | 2.1649 | 1.0863 | 2.6839 | 2.6839 | 1.3554 | 1.3554 | H3 | 1.0863 | 2.1649 | 3.0687 | 2.3527 | 2.3527 | 2.6313 | 2.6313 | H4 | 2.1649 | 1.0863 | 3.0687 | 2.8926 | 2.8926 | 2.0006 | 2.0006 | Cl5 | 1.7746 | 2.6839 | 2.3527 | 2.8926 | 2.9392 | 2.9686 | 3.9028 | Cl6 | 1.7746 | 2.6839 | 2.3527 | 2.8926 | 2.9392 | 3.9028 | 2.9686 | F7 | 2.3535 | 1.3554 | 2.6313 | 2.0006 | 2.9686 | 3.9028 | 2.1841 | F8 | 2.3535 | 1.3554 | 2.6313 | 2.0006 | 3.9028 | 2.9686 | 2.1841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.084 | C1 | C2 | F7 | 109.613 | |
C1 | C2 | F8 | 109.613 | C2 | C1 | H3 | 111.084 | |
C2 | C1 | Cl5 | 108.754 | C2 | C1 | Cl6 | 108.754 | |
H3 | C1 | Cl5 | 108.227 | H3 | C1 | Cl6 | 108.227 | |
H4 | C2 | F7 | 109.549 | H4 | C2 | F8 | 109.549 | |
Cl5 | C1 | Cl6 | 111.815 | F7 | C2 | F8 | 107.356 |