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 | -759.291940 |
Energy at 298.15K | |
HF Energy | -758.711403 |
Nuclear repulsion energy | 252.228317 |
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' | 3439 | 3291 | 18.23 | |||
2 | A' | 1016 | 972 | 139.34 | |||
3 | A' | 794 | 760 | 114.30 | |||
4 | A' | 723 | 692 | 80.94 | |||
5 | A' | 463 | 443 | 256.49 | |||
6 | A' | 356 | 340 | 15.96 | |||
7 | A' | 306 | 293 | 12.13 | |||
8 | A' | 221 | 211 | 3.65 | |||
9 | A" | 785 | 751 | 138.45 | |||
10 | A" | 363 | 347 | 25.19 | |||
11 | A" | 235 | 225 | 34.61 | |||
12 | A" | 62i | 59i | 88.25 |
A | B | C |
---|---|---|
0.13689 | 0.12672 | 0.12522 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.180 | 0.007 | 0.000 |
O2 | -0.558 | 1.596 | 0.000 |
O3 | 1.793 | 0.116 | 0.000 |
O4 | -0.558 | -0.811 | 1.378 |
O5 | -0.558 | -0.811 | -1.378 |
H6 | 2.112 | -0.832 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6329 | 1.9762 | 1.6469 | 1.6469 | 2.4411 | O2 | 1.6329 | 2.7775 | 2.7738 | 2.7738 | 3.6084 | O3 | 1.9762 | 2.7775 | 2.8785 | 2.8785 | 1.0001 | O4 | 1.6469 | 2.7738 | 2.8785 | 2.7567 | 3.0048 | O5 | 1.6469 | 2.7738 | 2.8785 | 2.7567 | 3.0048 | H6 | 2.4411 | 3.6084 | 1.0001 | 3.0048 | 3.0048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 105.457 | O2 | Cl1 | O3 | 100.202 | |
O2 | Cl1 | O4 | 115.503 | O2 | Cl1 | O5 | 115.503 | |
O3 | Cl1 | O4 | 104.849 | O3 | Cl1 | O5 | 104.849 | |
O4 | Cl1 | O5 | 113.636 |