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 | -760.115803 |
Energy at 298.15K | -760.119764 |
HF Energy | -759.137906 |
Nuclear repulsion energy | 289.269110 |
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' | 3748 | 3588 | 104.14 | |||
2 | A' | 1332 | 1275 | 144.22 | |||
3 | A' | 1189 | 1138 | 179.24 | |||
4 | A' | 975 | 933 | 110.31 | |||
5 | A' | 713 | 683 | 159.60 | |||
6 | A' | 546 | 523 | 26.40 | |||
7 | A' | 524 | 501 | 12.44 | |||
8 | A' | 394 | 377 | 5.07 | |||
9 | A" | 1182 | 1131 | 289.12 | |||
10 | A" | 554 | 530 | 45.10 | |||
11 | A" | 411 | 393 | 26.72 | |||
12 | A" | 208 | 200 | 97.98 |
A | B | C |
---|---|---|
0.17764 | 0.16968 | 0.16724 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.145 | 0.011 | 0.000 |
O2 | -0.483 | 1.404 | 0.000 |
O3 | 1.525 | 0.087 | 0.000 |
O4 | -0.483 | -0.706 | 1.209 |
O5 | -0.483 | -0.706 | -1.209 |
H6 | 1.853 | -0.826 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4333 | 1.6713 | 1.4452 | 1.4452 | 2.1656 | O2 | 1.4333 | 2.4014 | 2.4311 | 2.4311 | 3.2292 | O3 | 1.6713 | 2.4014 | 2.4740 | 2.4740 | 0.9698 | O4 | 1.4452 | 2.4311 | 2.4740 | 2.4171 | 2.6326 | O5 | 1.4452 | 2.4311 | 2.4740 | 2.4171 | 2.6326 | H6 | 2.1656 | 3.2292 | 0.9698 | 2.6326 | 2.6326 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 107.152 | O2 | Cl1 | O3 | 101.065 | |
O2 | Cl1 | O4 | 115.248 | O2 | Cl1 | O5 | 115.248 | |
O3 | Cl1 | O4 | 104.856 | O3 | Cl1 | O5 | 104.856 | |
O4 | Cl1 | O5 | 113.487 |