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 | -759.344098 |
Energy at 298.15K | -759.346344 |
HF Energy | -758.752142 |
Nuclear repulsion energy | 251.430732 |
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' | 3481 | 3360 | 2.46 | |||
2 | A' | 894 | 863 | 201.75 | |||
3 | A' | 741 | 715 | 162.91 | |||
4 | A' | 680 | 656 | 93.99 | |||
5 | A' | 429 | 414 | 251.03 | |||
6 | A' | 348 | 336 | 7.64 | |||
7 | A' | 280 | 271 | 48.36 | |||
8 | A' | 205 | 198 | 2.11 | |||
9 | A" | 691 | 667 | 200.46 | |||
10 | A" | 358 | 346 | 7.16 | |||
11 | A" | 220 | 212 | 44.72 | |||
12 | A" | 135 | 131 | 80.83 |
A | B | C |
---|---|---|
0.14001 | 0.12231 | 0.12207 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.196 | -0.005 | 0.000 |
O2 | -0.572 | 1.563 | 0.000 |
O3 | 1.849 | 0.166 | 0.000 |
O4 | -0.572 | -0.813 | 1.370 |
O5 | -0.572 | -0.813 | -1.370 |
H6 | 2.276 | -0.742 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6129 | 2.0517 | 1.6346 | 1.6346 | 2.5789 | O2 | 1.6129 | 2.7953 | 2.7431 | 2.7431 | 3.6638 | O3 | 2.0517 | 2.7953 | 2.9489 | 2.9489 | 1.0030 | O4 | 1.6346 | 2.7431 | 2.9489 | 2.7406 | 3.1611 | O5 | 1.6346 | 2.7431 | 2.9489 | 2.7406 | 3.1611 | H6 | 2.5789 | 3.6638 | 1.0030 | 3.1611 | 3.1611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 110.411 | O2 | Cl1 | O3 | 98.713 | |
O2 | Cl1 | O4 | 115.269 | O2 | Cl1 | O5 | 115.269 | |
O3 | Cl1 | O4 | 105.699 | O3 | Cl1 | O5 | 105.699 | |
O4 | Cl1 | O5 | 113.923 |