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 | -760.000035 |
Energy at 298.15K | -760.003860 |
HF Energy | -759.062540 |
Nuclear repulsion energy | 286.432102 |
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' | 3759 | 3554 | 129.08 | |||
2 | A' | 1299 | 1228 | 136.53 | |||
3 | A' | 1168 | 1104 | 161.81 | |||
4 | A' | 966 | 914 | 104.78 | |||
5 | A' | 705 | 667 | 148.01 | |||
6 | A' | 529 | 500 | 20.48 | |||
7 | A' | 512 | 484 | 15.58 | |||
8 | A' | 375 | 355 | 4.44 | |||
9 | A" | 1167 | 1103 | 264.42 | |||
10 | A" | 536 | 507 | 36.41 | |||
11 | A" | 389 | 368 | 19.51 | |||
12 | A" | 173 | 164 | 85.28 |
A | B | C |
---|---|---|
0.17382 | 0.16672 | 0.16411 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.144 | 0.011 | 0.000 |
O2 | -0.487 | 1.420 | 0.000 |
O3 | 1.538 | 0.090 | 0.000 |
O4 | -0.487 | -0.714 | 1.221 |
O5 | -0.487 | -0.714 | -1.221 |
H6 | 1.840 | -0.839 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4505 | 1.6835 | 1.4609 | 1.4609 | 2.1584 | O2 | 1.4505 | 2.4229 | 2.4589 | 2.4589 | 3.2434 | O3 | 1.6835 | 2.4229 | 2.4975 | 2.4975 | 0.9764 | O4 | 1.4609 | 2.4589 | 2.4975 | 2.4419 | 2.6313 | O5 | 1.4609 | 2.4589 | 2.4975 | 2.4419 | 2.6313 | H6 | 2.1584 | 3.2434 | 0.9764 | 2.6313 | 2.6313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 105.369 | O2 | Cl1 | O3 | 101.004 | |
O2 | Cl1 | O4 | 115.252 | O2 | Cl1 | O5 | 115.252 | |
O3 | Cl1 | O4 | 104.950 | O3 | Cl1 | O5 | 104.950 | |
O4 | Cl1 | O5 | 113.385 |