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 | -760.108621 |
Energy at 298.15K | -760.112700 |
HF Energy | -759.148866 |
Nuclear repulsion energy | 291.988725 |
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' | 3839 | 3667 | 133.18 | |||
2 | A' | 1325 | 1265 | 240.58 | |||
3 | A' | 1219 | 1164 | 129.90 | |||
4 | A' | 1049 | 1002 | 99.67 | |||
5 | A' | 745 | 712 | 201.01 | |||
6 | A' | 571 | 546 | 28.77 | |||
7 | A' | 549 | 525 | 14.43 | |||
8 | A' | 406 | 388 | 4.72 | |||
9 | A" | 1251 | 1195 | 342.25 | |||
10 | A" | 580 | 554 | 50.33 | |||
11 | A" | 423 | 404 | 20.67 | |||
12 | A" | 205 | 196 | 85.98 |
A | B | C |
---|---|---|
0.18105 | 0.17290 | 0.17034 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.143 | 0.012 | 0.000 |
O2 | -0.479 | 1.392 | 0.000 |
O3 | 1.514 | 0.079 | 0.000 |
O4 | -0.479 | -0.696 | 1.197 |
O5 | -0.479 | -0.696 | -1.197 |
H6 | 1.805 | -0.843 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4204 | 1.6586 | 1.4307 | 1.4307 | 2.1271 | O2 | 1.4204 | 2.3868 | 2.4069 | 2.4069 | 3.1954 | O3 | 1.6586 | 2.3868 | 2.4510 | 2.4510 | 0.9667 | O4 | 1.4307 | 2.4069 | 2.4510 | 2.3937 | 2.5827 | O5 | 1.4307 | 2.4069 | 2.4510 | 2.3937 | 2.5827 | H6 | 2.1271 | 3.1954 | 0.9667 | 2.5827 | 2.5827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 105.175 | O2 | Cl1 | O3 | 101.365 | |
O2 | Cl1 | O4 | 115.172 | O2 | Cl1 | O5 | 115.172 | |
O3 | Cl1 | O4 | 104.762 | O3 | Cl1 | O5 | 104.762 | |
O4 | Cl1 | O5 | 113.553 |