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 | -760.506869 |
Energy at 298.15K | -760.510910 |
HF Energy | -759.284809 |
Nuclear repulsion energy | 291.884336 |
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' | 3699 | 3525 | 123.58 | |||
2 | A' | 1359 | 1295 | 249.79 | |||
3 | A' | 1209 | 1152 | 89.60 | |||
4 | A' | 1090 | 1039 | 64.97 | |||
5 | A' | 702 | 669 | 217.68 | |||
6 | A' | 562 | 535 | 16.35 | |||
7 | A' | 546 | 520 | 5.77 | |||
8 | A' | 401 | 383 | 4.29 | |||
9 | A" | 1304 | 1243 | 281.12 | |||
10 | A" | 567 | 540 | 23.27 | |||
11 | A" | 411 | 392 | 13.21 | |||
12 | A" | 202 | 192 | 78.65 |
A | B | C |
---|---|---|
0.18112 | 0.17254 | 0.17030 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.145 | 0.008 | 0.000 |
O2 | -0.477 | 1.389 | 0.000 |
O3 | 1.516 | 0.095 | 0.000 |
O4 | -0.477 | -0.699 | 1.198 |
O5 | -0.477 | -0.699 | -1.198 |
H6 | 1.805 | -0.837 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4205 | 1.6633 | 1.4298 | 1.4298 | 2.1251 | O2 | 1.4205 | 2.3765 | 2.4070 | 2.4070 | 3.1878 | O3 | 1.6633 | 2.3765 | 2.4569 | 2.4569 | 0.9753 | O4 | 1.4298 | 2.4070 | 2.4569 | 2.3955 | 2.5809 | O5 | 1.4298 | 2.4070 | 2.4569 | 2.3955 | 2.5809 | H6 | 2.1251 | 3.1878 | 0.9753 | 2.5809 | 2.5809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.239 | O2 | Cl1 | O3 | 100.525 | |
O2 | Cl1 | O4 | 115.233 | O2 | Cl1 | O5 | 115.233 | |
O3 | Cl1 | O4 | 104.932 | O3 | Cl1 | O5 | 104.932 | |
O4 | Cl1 | O5 | 113.803 |