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 | -760.020446 |
Energy at 298.15K | -760.024173 |
HF Energy | -759.051619 |
Nuclear repulsion energy | 284.297700 |
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' | 3588 | 3443 | ||||
2 | A' | 1288 | 1236 | ||||
3 | A' | 1153 | 1106 | ||||
4 | A' | 952 | 913 | ||||
5 | A' | 662 | 635 | ||||
6 | A' | 511 | 490 | ||||
7 | A' | 486 | 467 | ||||
8 | A' | 359 | 344 | ||||
9 | A" | 1149 | 1103 | ||||
10 | A" | 519 | 498 | ||||
11 | A" | 373 | 358 | ||||
12 | A" | 179 | 172 |
A | B | C |
---|---|---|
0.17193 | 0.16374 | 0.16119 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.149 | 0.010 | 0.000 |
O2 | -1.558 | 0.095 | 0.000 |
O3 | 0.491 | 1.427 | 0.000 |
O4 | 0.491 | -0.719 | 1.228 |
O5 | 0.491 | -0.719 | -1.228 |
H6 | -1.858 | -0.846 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.7091 | 1.4572 | 1.4685 | 1.4685 | 2.1822 | O2 | 1.7091 | 2.4434 | 2.5234 | 2.5234 | 0.9880 | O3 | 1.4572 | 2.4434 | 2.4727 | 2.4727 | 3.2685 | O4 | 1.4685 | 2.5234 | 2.4727 | 2.4553 | 2.6533 | O5 | 1.4685 | 2.5234 | 2.4727 | 2.4553 | 2.6533 | H6 | 2.1822 | 0.9880 | 3.2685 | 2.6533 | 2.6533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 32.381 | O2 | Cl1 | O3 | 100.711 | |
O2 | Cl1 | O4 | 104.896 | O2 | Cl1 | O5 | 104.896 | |
O3 | Cl1 | O4 | 115.378 | O3 | Cl1 | O5 | 115.378 | |
O4 | Cl1 | O5 | 113.437 |