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 | -698.346895 |
Energy at 298.15K | -698.350808 |
HF Energy | -697.728658 |
Nuclear repulsion energy | 260.354501 |
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 | 3539 | 3416 | 67.92 | |||
2 | A | 1090 | 1052 | 7.88 | |||
3 | A | 987 | 953 | 190.09 | |||
4 | A | 572 | 552 | 206.01 | |||
5 | A | 389 | 376 | 21.70 | |||
6 | A | 343 | 331 | 83.33 | |||
7 | A | 267 | 257 | 10.92 | |||
8 | A | 194 | 187 | 41.34 | |||
9 | B | 3535 | 3413 | 106.77 | |||
10 | B | 1195 | 1154 | 226.41 | |||
11 | B | 1044 | 1008 | 73.63 | |||
12 | B | 613 | 592 | 331.35 | |||
13 | B | 368 | 355 | 3.27 | |||
14 | B | 350 | 338 | 48.81 | |||
15 | B | 195 | 188 | 108.41 |
A | B | C |
---|---|---|
0.13533 | 0.13230 | 0.13171 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.199 |
O2 | 0.000 | 1.383 | 0.935 |
O3 | 0.000 | -1.383 | 0.935 |
O4 | 1.367 | -0.091 | -0.964 |
O5 | -1.367 | 0.091 | -0.964 |
H6 | -1.556 | -0.808 | -1.354 |
H7 | 1.556 | 0.808 | -1.354 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.5669 | 1.5669 | 1.7967 | 1.7967 | 2.3414 | 2.3414 | O2 | 1.5669 | 2.7665 | 2.7653 | 2.6727 | 3.5295 | 2.8264 | O3 | 1.5669 | 2.7665 | 2.6727 | 2.7653 | 2.8264 | 3.5295 | O4 | 1.7967 | 2.7653 | 2.6727 | 2.7394 | 3.0340 | 0.9975 | O5 | 1.7967 | 2.6727 | 2.7653 | 2.7394 | 0.9975 | 3.0340 | H6 | 2.3414 | 3.5295 | 2.8264 | 3.0340 | 0.9975 | 3.5054 | H7 | 2.3414 | 2.8264 | 3.5295 | 0.9975 | 3.0340 | 3.5054 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 110.564 | S1 | O5 | H6 | 110.564 | |
O2 | S1 | O3 | 123.963 | O2 | S1 | O4 | 110.410 | |
O2 | S1 | O5 | 105.029 | O3 | S1 | O4 | 105.029 | |
O3 | S1 | O5 | 110.410 | O4 | S1 | O5 | 99.340 |
Electronic state