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 | -1195.870401 |
Energy at 298.15K | -1195.873960 |
HF Energy | -1194.847778 |
Nuclear repulsion energy | 378.098206 |
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' | 3143 | 3026 | ||||
2 | A' | 3127 | 3010 | ||||
3 | A' | 1456 | 1402 | ||||
4 | A' | 1282 | 1234 | ||||
5 | A' | 1161 | 1117 | ||||
6 | A' | 1094 | 1053 | ||||
7 | A' | 812 | 782 | ||||
8 | A' | 581 | 559 | ||||
9 | A' | 407 | 392 | ||||
10 | A' | 351 | 338 | ||||
11 | A' | 259 | 249 | ||||
12 | A" | 1404 | 1352 | ||||
13 | A" | 1297 | 1249 | ||||
14 | A" | 1162 | 1118 | ||||
15 | A" | 846 | 814 | ||||
16 | A" | 403 | 388 | ||||
17 | A" | 187 | 180 | ||||
18 | A" | 81 | 78 |
A | B | C |
---|---|---|
0.08251 | 0.07037 | 0.03933 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.407 | -0.230 | 0.000 |
C2 | -0.357 | 1.096 | 0.000 |
H3 | 1.487 | -0.058 | 0.000 |
H4 | -1.437 | 0.925 | 0.000 |
Cl5 | -0.007 | -1.139 | 1.471 |
Cl6 | -0.007 | -1.139 | -1.471 |
F7 | -0.007 | 1.814 | 1.093 |
F8 | -0.007 | 1.814 | -1.093 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5299 | 1.0936 | 2.1752 | 1.7781 | 1.7781 | 2.3546 | 2.3546 | C2 | 1.5299 | 2.1752 | 1.0936 | 2.6984 | 2.6984 | 1.3542 | 1.3542 | H3 | 1.0936 | 2.1752 | 3.0846 | 2.3586 | 2.3586 | 2.6332 | 2.6332 | H4 | 2.1752 | 1.0936 | 3.0846 | 2.9098 | 2.9098 | 2.0078 | 2.0078 | Cl5 | 1.7781 | 2.6984 | 2.3586 | 2.9098 | 2.9416 | 2.9773 | 3.9112 | Cl6 | 1.7781 | 2.6984 | 2.3586 | 2.9098 | 2.9416 | 3.9112 | 2.9773 | F7 | 2.3546 | 1.3542 | 2.6332 | 2.0078 | 2.9773 | 3.9112 | 2.1869 | F8 | 2.3546 | 1.3542 | 2.6332 | 2.0078 | 3.9112 | 2.9773 | 2.1869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.927 | C1 | C2 | F7 | 109.311 | |
C1 | C2 | F8 | 109.311 | C2 | C1 | H3 | 110.927 | |
C2 | C1 | Cl5 | 109.090 | C2 | C1 | Cl6 | 109.090 | |
H3 | C1 | Cl5 | 108.059 | H3 | C1 | Cl6 | 108.059 | |
H4 | C2 | F7 | 109.763 | H4 | C2 | F8 | 109.763 | |
Cl5 | C1 | Cl6 | 111.621 | F7 | C2 | F8 | 107.703 |