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 | -760.568915 |
Energy at 298.15K | -760.572968 |
HF Energy | -759.311467 |
Nuclear repulsion energy | 293.136877 |
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' | 3732 | 3732 | ||||
2 | A' | 1363 | 1363 | ||||
3 | A' | 1220 | 1220 | ||||
4 | A' | 1062 | 1062 | ||||
5 | A' | 714 | 714 | ||||
6 | A' | 566 | 566 | ||||
7 | A' | 552 | 552 | ||||
8 | A' | 410 | 410 | ||||
9 | A" | 1301 | 1301 | ||||
10 | A" | 573 | 573 | ||||
11 | A" | 423 | 423 | ||||
12 | A" | 182 | 182 |
A | B | C |
---|---|---|
0.18230 | 0.17431 | 0.17204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.144 | 0.009 | 0.000 |
O2 | -0.475 | 1.385 | 0.000 |
O3 | 1.506 | 0.090 | 0.000 |
O4 | -0.475 | -0.695 | 1.194 |
O5 | -0.475 | -0.695 | -1.194 |
H6 | 1.790 | -0.840 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4158 | 1.6514 | 1.4250 | 1.4250 | 2.1118 | O2 | 1.4158 | 2.3665 | 2.3985 | 2.3985 | 3.1751 | O3 | 1.6514 | 2.3665 | 2.4424 | 2.4424 | 0.9725 | O4 | 1.4250 | 2.3985 | 2.4424 | 2.3878 | 2.5646 | O5 | 1.4250 | 2.3985 | 2.4424 | 2.3878 | 2.5646 | H6 | 2.1118 | 3.1751 | 0.9725 | 2.5646 | 2.5646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.180 | O2 | Cl1 | O3 | 100.706 | |
O2 | Cl1 | O4 | 115.201 | O2 | Cl1 | O5 | 115.201 | |
O3 | Cl1 | O4 | 104.867 | O3 | Cl1 | O5 | 104.867 | |
O4 | Cl1 | O5 | 113.828 |