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 | -760.218555 |
Energy at 298.15K | -760.222282 |
HF Energy | -759.172925 |
Nuclear repulsion energy | 283.669334 |
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' | 3717 | 3580 | ||||
2 | A' | 1244 | 1198 | ||||
3 | A' | 1127 | 1085 | ||||
4 | A' | 928 | 894 | ||||
5 | A' | 656 | 632 | ||||
6 | A' | 509 | 490 | ||||
7 | A' | 482 | 464 | ||||
8 | A' | 368 | 354 | ||||
9 | A" | 1130 | 1089 | ||||
10 | A" | 513 | 494 | ||||
11 | A" | 384 | 370 | ||||
12 | A" | 172 | 166 |
A | B | C |
---|---|---|
0.17090 | 0.16297 | 0.16056 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.149 | 0.012 | 0.000 |
O2 | -0.492 | 1.433 | 0.000 |
O3 | 1.564 | 0.082 | 0.000 |
O4 | -0.492 | -0.717 | 1.232 |
O5 | -0.492 | -0.717 | -1.232 |
H6 | 1.829 | -0.857 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4613 | 1.7144 | 1.4722 | 1.4722 | 2.1609 | O2 | 1.4613 | 2.4603 | 2.4779 | 2.4779 | 3.2608 | O3 | 1.7144 | 2.4603 | 2.5265 | 2.5265 | 0.9757 | O4 | 1.4722 | 2.4779 | 2.5265 | 2.4638 | 2.6317 | O5 | 1.4722 | 2.4779 | 2.5265 | 2.4638 | 2.6317 | H6 | 2.1609 | 3.2608 | 0.9757 | 2.6317 | 2.6317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 103.456 | O2 | Cl1 | O3 | 101.257 | |
O2 | Cl1 | O4 | 115.273 | O2 | Cl1 | O5 | 115.273 | |
O3 | Cl1 | O4 | 104.651 | O3 | Cl1 | O5 | 104.651 | |
O4 | Cl1 | O5 | 113.599 |