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 | -699.564041 |
Energy at 298.15K | -699.569343 |
HF Energy | -698.275434 |
Nuclear repulsion energy | 292.567673 |
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 | 3871 | 3871 | 50.17 | |||
2 | A | 1286 | 1286 | 191.04 | |||
3 | A | 1183 | 1183 | 74.56 | |||
4 | A | 887 | 887 | 104.05 | |||
5 | A | 574 | 574 | 53.78 | |||
6 | A | 459 | 459 | 13.05 | |||
7 | A | 395 | 395 | 1.40 | |||
8 | A | 250 | 250 | 110.14 | |||
9 | B | 3867 | 3867 | 225.95 | |||
10 | B | 1540 | 1540 | 299.35 | |||
11 | B | 1205 | 1205 | 96.53 | |||
12 | B | 941 | 941 | 341.16 | |||
13 | B | 584 | 584 | 42.97 | |||
14 | B | 520 | 520 | 45.47 | |||
15 | B | 345 | 345 | 58.33 |
A | B | C |
---|---|---|
0.17378 | 0.16996 | 0.16386 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.154 |
O2 | 0.000 | 1.244 | 0.816 |
O3 | 0.000 | -1.244 | 0.816 |
O4 | 1.221 | -0.038 | -0.834 |
O5 | -1.221 | 0.038 | -0.834 |
H6 | -1.440 | -0.864 | -1.085 |
H7 | 1.440 | 0.864 | -1.085 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4086 | 1.4086 | 1.5714 | 1.5714 | 2.0875 | 2.0875 | O2 | 1.4086 | 2.4873 | 2.4202 | 2.3804 | 3.1829 | 2.4151 | O3 | 1.4086 | 2.4873 | 2.3804 | 2.4202 | 2.4151 | 3.1829 | O4 | 1.5714 | 2.4202 | 2.3804 | 2.4426 | 2.7973 | 0.9621 | O5 | 1.5714 | 2.3804 | 2.4202 | 2.4426 | 0.9621 | 2.7973 | H6 | 2.0875 | 3.1829 | 2.4151 | 2.7973 | 0.9621 | 3.3591 | H7 | 2.0875 | 2.4151 | 3.1829 | 0.9621 | 2.7973 | 3.3591 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 108.566 | S1 | O5 | H6 | 108.566 | |
O2 | S1 | O3 | 123.987 | O2 | S1 | O4 | 108.485 | |
O2 | S1 | O5 | 105.898 | O3 | S1 | O4 | 105.898 | |
O3 | S1 | O5 | 108.485 | O4 | S1 | O5 | 102.007 |