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 | -759.998107 |
Energy at 298.15K | -760.001837 |
HF Energy | -759.045625 |
Nuclear repulsion energy | 284.820144 |
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' | 3611 | 3464 | ||||
2 | A' | 1314 | 1260 | ||||
3 | A' | 1173 | 1126 | ||||
4 | A' | 963 | 923 | ||||
5 | A' | 685 | 657 | ||||
6 | A' | 519 | 498 | ||||
7 | A' | 494 | 473 | ||||
8 | A' | 363 | 348 | ||||
9 | A" | 1177 | 1129 | ||||
10 | A" | 526 | 504 | ||||
11 | A" | 375 | 360 | ||||
12 | A" | 166 | 159 |
A | B | C |
---|---|---|
0.17205 | 0.16469 | 0.16216 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.148 | 0.010 | 0.000 |
O2 | -0.488 | 1.427 | 0.000 |
O3 | 1.550 | 0.094 | 0.000 |
O4 | -0.488 | -0.718 | 1.227 |
O5 | -0.488 | -0.718 | -1.227 |
H6 | 1.843 | -0.848 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4567 | 1.7000 | 1.4675 | 1.4675 | 2.1685 | O2 | 1.4567 | 2.4354 | 2.4716 | 2.4716 | 3.2576 | O3 | 1.7000 | 2.4354 | 2.5141 | 2.5141 | 0.9867 | O4 | 1.4675 | 2.4716 | 2.5141 | 2.4548 | 2.6381 | O5 | 1.4675 | 2.4716 | 2.5141 | 2.4548 | 2.6381 | H6 | 2.1685 | 3.2576 | 0.9867 | 2.6381 | 2.6381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.480 | O2 | Cl1 | O3 | 100.697 | |
O2 | Cl1 | O4 | 115.389 | O2 | Cl1 | O5 | 115.389 | |
O3 | Cl1 | O4 | 104.833 | O3 | Cl1 | O5 | 104.833 | |
O4 | Cl1 | O5 | 113.520 |