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 | -755.898863 |
Energy at 298.15K | -755.902881 |
HF Energy | -755.346943 |
Nuclear repulsion energy | 291.826469 |
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' | 3597 | 3347 | 106.97 | |||
2 | A' | 1358 | 1263 | 233.56 | |||
3 | A' | 1241 | 1155 | 81.70 | |||
4 | A' | 1065 | 991 | 135.68 | |||
5 | A' | 806 | 750 | 191.74 | |||
6 | A' | 591 | 550 | 26.75 | |||
7 | A' | 575 | 535 | 37.72 | |||
8 | A' | 425 | 396 | 6.09 | |||
9 | A" | 1294 | 1204 | 290.29 | |||
10 | A" | 598 | 557 | 63.27 | |||
11 | A" | 442 | 411 | 22.31 | |||
12 | A" | 111 | 104 | 127.18 |
A | B | C |
---|---|---|
0.17974 | 0.17383 | 0.17112 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.139 | 0.012 | 0.000 |
O2 | -0.477 | 1.397 | 0.000 |
O3 | 1.494 | 0.081 | 0.000 |
O4 | -0.477 | -0.700 | 1.201 |
O5 | -0.477 | -0.700 | -1.201 |
H6 | 1.873 | -0.835 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4261 | 1.6347 | 1.4362 | 1.4362 | 2.1833 | O2 | 1.4261 | 2.3707 | 2.4165 | 2.4165 | 3.2416 | O3 | 1.6347 | 2.3707 | 2.4367 | 2.4367 | 0.9908 | O4 | 1.4362 | 2.4165 | 2.4367 | 2.4016 | 2.6431 | O5 | 1.4362 | 2.4165 | 2.4367 | 2.4016 | 2.6431 | H6 | 2.1833 | 3.2416 | 0.9908 | 2.6431 | 2.6431 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 110.094 | O2 | Cl1 | O3 | 101.307 | |
O2 | Cl1 | O4 | 115.183 | O2 | Cl1 | O5 | 115.183 | |
O3 | Cl1 | O4 | 104.838 | O3 | Cl1 | O5 | 104.838 | |
O4 | Cl1 | O5 | 113.462 |