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 | -760.264218 |
Energy at 298.15K | -760.268416 |
HF Energy | -759.166101 |
Nuclear repulsion energy | 296.957665 |
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' | 3817 | 3616 | 131.67 | |||
2 | A' | 1414 | 1340 | 250.92 | |||
3 | A' | 1278 | 1211 | 95.61 | |||
4 | A' | 1129 | 1070 | 83.17 | |||
5 | A' | 796 | 754 | 185.96 | |||
6 | A' | 603 | 571 | 9.46 | |||
7 | A' | 588 | 557 | 24.83 | |||
8 | A' | 429 | 406 | 4.73 | |||
9 | A" | 1353 | 1282 | 283.43 | |||
10 | A" | 605 | 573 | 32.34 | |||
11 | A" | 441 | 418 | 13.73 | |||
12 | A" | 195 | 185 | 88.64 |
A | B | C |
---|---|---|
0.18678 | 0.17937 | 0.17675 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.138 | 0.010 | 0.000 |
O2 | -0.470 | 1.370 | 0.000 |
O3 | 1.480 | 0.087 | 0.000 |
O4 | -0.470 | -0.687 | 1.179 |
O5 | -0.470 | -0.687 | -1.179 |
H6 | 1.784 | -0.832 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4002 | 1.6195 | 1.4086 | 1.4086 | 2.0980 | O2 | 1.4002 | 2.3342 | 2.3702 | 2.3702 | 3.1510 | O3 | 1.6195 | 2.3342 | 2.4061 | 2.4061 | 0.9678 | O4 | 1.4086 | 2.3702 | 2.4061 | 2.3571 | 2.5478 | O5 | 1.4086 | 2.3702 | 2.4061 | 2.3571 | 2.5478 | H6 | 2.0980 | 3.1510 | 0.9678 | 2.5478 | 2.5478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 105.587 | O2 | Cl1 | O3 | 101.000 | |
O2 | Cl1 | O4 | 115.098 | O2 | Cl1 | O5 | 115.098 | |
O3 | Cl1 | O4 | 105.022 | O3 | Cl1 | O5 | 105.022 | |
O4 | Cl1 | O5 | 113.582 |