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 | -699.385971 |
Energy at 298.15K | |
HF Energy | -698.243798 |
Nuclear repulsion energy | 288.148711 |
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 | 3794 | 3603 | 55.11 | |||
2 | A | 1239 | 1177 | 169.83 | |||
3 | A | 1163 | 1104 | 66.86 | |||
4 | A | 833 | 791 | 113.44 | |||
5 | A | 540 | 512 | 44.91 | |||
6 | A | 436 | 414 | 15.15 | |||
7 | A | 373 | 354 | 1.99 | |||
8 | A | 239 | 227 | 101.48 | |||
9 | B | 3790 | 3598 | 223.50 | |||
10 | B | 1495 | 1419 | 259.90 | |||
11 | B | 1179 | 1120 | 90.38 | |||
12 | B | 889 | 844 | 331.98 | |||
13 | B | 549 | 521 | 30.74 | |||
14 | B | 492 | 467 | 45.15 | |||
15 | B | 328 | 311 | 56.17 |
A | B | C |
---|---|---|
0.16793 | 0.16552 | 0.15876 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.160 |
O2 | 0.000 | 1.266 | 0.826 |
O3 | 0.000 | -1.266 | 0.826 |
O4 | 1.239 | -0.046 | -0.848 |
O5 | -1.239 | 0.046 | -0.848 |
H6 | -1.437 | -0.868 | -1.101 |
H7 | 1.437 | 0.868 | -1.101 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4309 | 1.4309 | 1.5978 | 1.5978 | 2.0994 | 2.0994 | O2 | 1.4309 | 2.5327 | 2.4614 | 2.4139 | 3.2145 | 2.4365 | O3 | 1.4309 | 2.5327 | 2.4139 | 2.4614 | 2.4365 | 3.2145 | O4 | 1.5978 | 2.4614 | 2.4139 | 2.4804 | 2.8114 | 0.9685 | O5 | 1.5978 | 2.4139 | 2.4614 | 2.4804 | 0.9685 | 2.8114 | H6 | 2.0994 | 3.2145 | 2.4365 | 2.8114 | 0.9685 | 3.3578 | H7 | 2.0994 | 2.4365 | 3.2145 | 0.9685 | 2.8114 | 3.3578 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 107.230 | S1 | O5 | H6 | 107.230 | |
O2 | S1 | O3 | 124.497 | O2 | S1 | O4 | 108.597 | |
O2 | S1 | O5 | 105.560 | O3 | S1 | O4 | 105.560 | |
O3 | S1 | O5 | 108.597 | O4 | S1 | O5 | 101.828 |