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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -699.162863 |
Energy at 298.15K | -699.167854 |
HF Energy | -698.166637 |
Nuclear repulsion energy | 284.075749 |
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 | 3789 | 3647 | ||||
2 | A | 1175 | 1131 | ||||
3 | A | 1165 | 1121 | ||||
4 | A | 790 | 761 | ||||
5 | A | 510 | 491 | ||||
6 | A | 416 | 400 | ||||
7 | A | 365 | 352 | ||||
8 | A | 245 | 236 | ||||
9 | B | 3785 | 3643 | ||||
10 | B | 1430 | 1377 | ||||
11 | B | 1178 | 1134 | ||||
12 | B | 852 | 820 | ||||
13 | B | 524 | 504 | ||||
14 | B | 475 | 457 | ||||
15 | B | 308 | 296 |
A | B | C |
---|---|---|
0.16294 | 0.16099 | 0.15412 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.170 |
O2 | 0.000 | 1.288 | 0.834 |
O3 | 0.000 | -1.288 | 0.834 |
O4 | 1.259 | 0.046 | -0.859 |
O5 | -1.259 | -0.046 | -0.859 |
H6 | 1.418 | -0.864 | -1.155 |
H7 | -1.418 | 0.864 | -1.155 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4486 | 1.4486 | 1.6267 | 1.6267 | 2.1244 | 2.1244 | O2 | 1.4486 | 2.5752 | 2.4479 | 2.4958 | 3.2552 | 2.4788 | O3 | 1.4486 | 2.5752 | 2.4958 | 2.4479 | 2.4788 | 3.2552 | O4 | 1.6267 | 2.4479 | 2.4958 | 2.5200 | 0.9702 | 2.8152 | O5 | 1.6267 | 2.4958 | 2.4479 | 2.5200 | 2.8152 | 0.9702 | H6 | 2.1244 | 3.2552 | 2.4788 | 0.9702 | 2.8152 | 3.3216 | H7 | 2.1244 | 2.4788 | 3.2552 | 2.8152 | 0.9702 | 3.3216 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 48.588 | S1 | O5 | H6 | 48.588 | |
O2 | S1 | O3 | 125.453 | O2 | S1 | O4 | 105.352 | |
O2 | S1 | O5 | 108.355 | O3 | S1 | O4 | 108.355 | |
O3 | S1 | O5 | 105.352 | O4 | S1 | O5 | 101.532 |