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 | -760.455725 |
Energy at 298.15K | -760.459856 |
HF Energy | -759.282880 |
Nuclear repulsion energy | 294.394009 |
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' | 3790 | 3567 | 134.70 | |||
2 | A' | 1369 | 1288 | 217.12 | |||
3 | A' | 1253 | 1179 | 111.25 | |||
4 | A' | 1075 | 1011 | 93.82 | |||
5 | A' | 774 | 729 | 182.82 | |||
6 | A' | 587 | 552 | 12.96 | |||
7 | A' | 574 | 540 | 23.78 | |||
8 | A' | 420 | 395 | 4.57 | |||
9 | A" | 1293 | 1217 | 283.72 | |||
10 | A" | 592 | 557 | 34.15 | |||
11 | A" | 435 | 409 | 13.19 | |||
12 | A" | 184 | 173 | 83.65 |
A | B | C |
---|---|---|
0.18338 | 0.17632 | 0.17379 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.138 | 0.011 | 0.000 |
O2 | -0.474 | 1.383 | 0.000 |
O3 | 1.493 | 0.083 | 0.000 |
O4 | -0.474 | -0.692 | 1.190 |
O5 | -0.474 | -0.692 | -1.190 |
H6 | 1.784 | -0.840 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4131 | 1.6321 | 1.4219 | 1.4219 | 2.1019 | O2 | 1.4131 | 2.3579 | 2.3915 | 2.3915 | 3.1694 | O3 | 1.6321 | 2.3579 | 2.4261 | 2.4261 | 0.9684 | O4 | 1.4219 | 2.3915 | 2.4261 | 2.3792 | 2.5572 | O5 | 1.4219 | 2.3915 | 2.4261 | 2.3792 | 2.5572 | H6 | 2.1019 | 3.1694 | 0.9684 | 2.5572 | 2.5572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.968 | O2 | Cl1 | O3 | 101.241 | |
O2 | Cl1 | O4 | 115.038 | O2 | Cl1 | O5 | 115.038 | |
O3 | Cl1 | O4 | 104.987 | O3 | Cl1 | O5 | 104.987 | |
O4 | Cl1 | O5 | 113.570 |