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 | -698.931003 |
Energy at 298.15K | -698.935960 |
HF Energy | -698.029761 |
Nuclear repulsion energy | 284.178661 |
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 | 3684 | 3534 | ||||
2 | A | 1212 | 1163 | ||||
3 | A | 1190 | 1142 | ||||
4 | A | 798 | 765 | ||||
5 | A | 523 | 502 | ||||
6 | A | 421 | 404 | ||||
7 | A | 351 | 337 | ||||
8 | A | 233 | 223 | ||||
9 | B | 3680 | 3531 | ||||
10 | B | 1460 | 1401 | ||||
11 | B | 1216 | 1166 | ||||
12 | B | 875 | 839 | ||||
13 | B | 520 | 499 | ||||
14 | B | 473 | 454 | ||||
15 | B | 313 | 301 |
A | B | C |
---|---|---|
0.16352 | 0.16085 | 0.15424 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.166 |
O2 | 0.000 | 1.284 | 0.834 |
O3 | 0.000 | -1.284 | 0.834 |
O4 | 1.258 | 0.045 | -0.860 |
O5 | -1.258 | -0.045 | -0.860 |
H6 | 1.463 | -0.878 | -1.123 |
H7 | -1.463 | 0.878 | -1.123 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4471 | 1.4471 | 1.6243 | 1.6243 | 2.1387 | 2.1387 | O2 | 1.4471 | 2.5675 | 2.4473 | 2.4935 | 3.2625 | 2.4774 | O3 | 1.4471 | 2.5675 | 2.4935 | 2.4473 | 2.4774 | 3.2625 | O4 | 1.6243 | 2.4473 | 2.4935 | 2.5181 | 0.9806 | 2.8581 | O5 | 1.6243 | 2.4935 | 2.4473 | 2.5181 | 2.8581 | 0.9806 | H6 | 2.1387 | 3.2625 | 2.4774 | 0.9806 | 2.8581 | 3.4120 | H7 | 2.1387 | 2.4774 | 3.2625 | 2.8581 | 0.9806 | 3.4120 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 47.831 | S1 | O5 | H6 | 47.831 | |
O2 | S1 | O3 | 125.029 | O2 | S1 | O4 | 105.503 | |
O2 | S1 | O5 | 108.416 | O3 | S1 | O4 | 108.416 | |
O3 | S1 | O5 | 105.503 | O4 | S1 | O5 | 101.630 |