Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -623.273630 |
Energy at 298.15K | -623.276448 |
HF Energy | -622.557376 |
Nuclear repulsion energy | 183.413986 |
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 | 3769 | 3769 | ||||
2 | A | 1265 | 1265 | ||||
3 | A | 1100 | 1100 | ||||
4 | A | 1059 | 1059 | ||||
5 | A | 718 | 718 | ||||
6 | A | 498 | 498 | ||||
7 | A | 403 | 403 | ||||
8 | A | 399 | 399 | ||||
9 | A | 296 | 296 |
A | B | C |
---|---|---|
0.29699 | 0.28588 | 0.15579 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.129 | 0.095 | 0.265 |
O2 | 1.051 | -1.017 | -0.116 |
O3 | 0.352 | 1.420 | -0.198 |
O4 | -1.383 | -0.525 | -0.204 |
H5 | 1.910 | -0.554 | -0.091 |
S1 | O2 | O3 | O4 | H5 | |
---|---|---|---|---|---|
S1 | 1.6661 | 1.4836 | 1.4751 | 2.1690 | O2 | 1.6661 | 2.5367 | 2.4848 | 0.9757 | O3 | 1.4836 | 2.5367 | 2.6063 | 2.5167 | O4 | 1.4751 | 2.4848 | 2.6063 | 3.2945 | H5 | 2.1690 | 0.9757 | 2.5167 | 3.2945 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O2 | H5 | 107.486 | O2 | S1 | O3 | 107.153 | |
O2 | S1 | O4 | 104.398 | O3 | S1 | O4 | 123.500 |