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 | -760.041968 |
Energy at 298.15K | -760.045601 |
HF Energy | -759.067467 |
Nuclear repulsion energy | 282.513183 |
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' | 3710 | 3536 | ||||
2 | A' | 1249 | 1190 | ||||
3 | A' | 1132 | 1079 | ||||
4 | A' | 930 | 886 | ||||
5 | A' | 648 | 618 | ||||
6 | A' | 502 | 478 | ||||
7 | A' | 475 | 453 | ||||
8 | A' | 355 | 338 | ||||
9 | A" | 1142 | 1088 | ||||
10 | A" | 508 | 484 | ||||
11 | A" | 368 | 351 | ||||
12 | A" | 144 | 137 |
A | B | C |
---|---|---|
0.16946 | 0.16157 | 0.15931 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.153 | 0.010 | 0.000 |
O2 | -0.491 | 1.438 | 0.000 |
O3 | 1.572 | 0.091 | 0.000 |
O4 | -0.491 | -0.722 | 1.238 |
O5 | -0.491 | -0.722 | -1.238 |
H6 | 1.822 | -0.856 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4666 | 1.7271 | 1.4772 | 1.4772 | 2.1571 | O2 | 1.4666 | 2.4636 | 2.4889 | 2.4889 | 3.2577 | O3 | 1.7271 | 2.4636 | 2.5394 | 2.5394 | 0.9797 | O4 | 1.4772 | 2.4889 | 2.5394 | 2.4753 | 2.6269 | O5 | 1.4772 | 2.4889 | 2.5394 | 2.4753 | 2.6269 | H6 | 2.1571 | 3.2577 | 0.9797 | 2.6269 | 2.6269 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 102.121 | O2 | Cl1 | O3 | 100.644 | |
O2 | Cl1 | O4 | 115.446 | O2 | Cl1 | O5 | 115.446 | |
O3 | Cl1 | O4 | 104.573 | O3 | Cl1 | O5 | 104.573 | |
O4 | Cl1 | O5 | 113.826 |