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 | -759.995592 |
Energy at 298.15K | -759.999347 |
HF Energy | -759.046544 |
Nuclear repulsion energy | 285.260599 |
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' | 3613 | 3476 | ||||
2 | A' | 1319 | 1269 | ||||
3 | A' | 1183 | 1138 | ||||
4 | A' | 976 | 939 | ||||
5 | A' | 692 | 665 | ||||
6 | A' | 523 | 503 | ||||
7 | A' | 498 | 479 | ||||
8 | A' | 365 | 351 | ||||
9 | A" | 1188 | 1143 | ||||
10 | A" | 530 | 510 | ||||
11 | A" | 377 | 363 | ||||
12 | A" | 167 | 161 |
A | B | C |
---|---|---|
0.17263 | 0.16519 | 0.16263 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.148 | 0.010 | 0.000 |
O2 | -0.488 | 1.425 | 0.000 |
O3 | 1.548 | 0.093 | 0.000 |
O4 | -0.488 | -0.717 | 1.225 |
O5 | -0.488 | -0.717 | -1.225 |
H6 | 1.842 | -0.848 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4544 | 1.6976 | 1.4650 | 1.4650 | 2.1672 | O2 | 1.4544 | 2.4324 | 2.4673 | 2.4673 | 3.2549 | O3 | 1.6976 | 2.4324 | 2.5104 | 2.5104 | 0.9865 | O4 | 1.4650 | 2.4673 | 2.5104 | 2.4505 | 2.6356 | O5 | 1.4650 | 2.4673 | 2.5104 | 2.4505 | 2.6356 | H6 | 2.1672 | 3.2549 | 0.9865 | 2.6356 | 2.6356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.549 | O2 | Cl1 | O3 | 100.729 | |
O2 | Cl1 | O4 | 115.375 | O2 | Cl1 | O5 | 115.375 | |
O3 | Cl1 | O4 | 104.840 | O3 | Cl1 | O5 | 104.840 | |
O4 | Cl1 | O5 | 113.512 |