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 | -760.666848 |
Energy at 298.15K | -760.671047 |
HF Energy | -759.318699 |
Nuclear repulsion energy | 296.342404 |
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' | 3757 | 3562 | 129.45 | |||
2 | A' | 1419 | 1345 | 264.51 | |||
3 | A' | 1231 | 1167 | 85.75 | |||
4 | A' | 1134 | 1075 | 71.30 | |||
5 | A' | 749 | 710 | 231.68 | |||
6 | A' | 595 | 564 | 14.67 | |||
7 | A' | 582 | 552 | 12.73 | |||
8 | A' | 428 | 406 | 4.72 | |||
9 | A" | 1367 | 1296 | 298.48 | |||
10 | A" | 601 | 570 | 29.33 | |||
11 | A" | 441 | 419 | 13.72 | |||
12 | A" | 207 | 197 | 83.54 |
A | B | C |
---|---|---|
0.18636 | 0.17822 | 0.17582 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.142 | 0.009 | 0.000 |
O2 | -0.470 | 1.370 | 0.000 |
O3 | 1.489 | 0.090 | 0.000 |
O4 | -0.470 | -0.687 | 1.181 |
O5 | -0.470 | -0.687 | -1.181 |
H6 | 1.780 | -0.836 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4003 | 1.6326 | 1.4093 | 1.4093 | 2.0991 | O2 | 1.4003 | 2.3400 | 2.3723 | 2.3723 | 3.1511 | O3 | 1.6326 | 2.3400 | 2.4153 | 2.4153 | 0.9708 | O4 | 1.4093 | 2.3723 | 2.4153 | 2.3611 | 2.5447 | O5 | 1.4093 | 2.3723 | 2.4153 | 2.3611 | 2.5447 | H6 | 2.0991 | 3.1511 | 0.9708 | 2.5447 | 2.5447 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.588 | O2 | Cl1 | O3 | 100.703 | |
O2 | Cl1 | O4 | 115.202 | O2 | Cl1 | O5 | 115.202 | |
O3 | Cl1 | O4 | 104.890 | O3 | Cl1 | O5 | 104.890 | |
O4 | Cl1 | O5 | 113.793 |