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 | -1034.803807 |
Energy at 298.15K | -1034.804942 |
HF Energy | -1033.760974 |
Nuclear repulsion energy | 216.522260 |
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' | 3105 | 2990 | ||||
2 | A' | 2265 | 2181 | ||||
3 | A' | 1489 | 1434 | ||||
4 | A' | 1300 | 1252 | ||||
5 | A' | 1125 | 1083 | ||||
6 | A' | 741 | 714 | ||||
7 | A' | 624 | 600 | ||||
8 | A' | 432 | 416 | ||||
9 | A' | 288 | 278 | ||||
10 | A' | 94 | 90 | ||||
11 | A" | 3141 | 3025 | ||||
12 | A" | 1211 | 1166 | ||||
13 | A" | 919 | 885 | ||||
14 | A" | 360 | 346 | ||||
15 | A" | 182 | 175 |
A | B | C |
---|---|---|
0.54746 | 0.03190 | 0.03031 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.171 | 0.207 | 0.000 |
C2 | 0.000 | 0.519 | 0.000 |
C3 | -1.395 | 0.905 | 0.000 |
Cl4 | 2.757 | -0.224 | 0.000 |
Cl5 | -2.485 | -0.526 | 0.000 |
H6 | -1.640 | 1.484 | 0.884 |
H7 | -1.640 | 1.484 | -0.884 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2123 | 2.6595 | 1.6429 | 3.7293 | 3.2116 | 3.2116 | C2 | 1.2123 | 1.4472 | 2.8552 | 2.6958 | 2.0979 | 2.0979 | C3 | 2.6595 | 1.4472 | 4.3024 | 1.7993 | 1.0846 | 1.0846 | Cl4 | 1.6429 | 2.8552 | 4.3024 | 5.2507 | 4.7987 | 4.7987 | Cl5 | 3.7293 | 2.6958 | 1.7993 | 5.2507 | 2.3527 | 2.3527 | H6 | 3.2116 | 2.0979 | 1.0846 | 4.7987 | 2.3527 | 1.7683 | H7 | 3.2116 | 2.0979 | 1.0846 | 4.7987 | 2.3527 | 1.7683 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.423 | C2 | C1 | Cl4 | 179.705 | |
C2 | C3 | Cl5 | 111.818 | C2 | C3 | H6 | 111.105 | |
C2 | C3 | H7 | 111.105 | Cl5 | C3 | H6 | 106.701 | |
Cl5 | C3 | H7 | 106.701 | H6 | C3 | H7 | 109.209 |