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 | -699.226502 |
Energy at 298.15K | -699.231543 |
HF Energy | -698.167269 |
Nuclear repulsion energy | 284.484619 |
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 | 3793 | 3613 | 65.54 | |||
2 | A | 1201 | 1144 | 176.04 | |||
3 | A | 1152 | 1097 | 76.63 | |||
4 | A | 798 | 760 | 134.65 | |||
5 | A | 516 | 492 | 65.67 | |||
6 | A | 425 | 404 | 18.59 | |||
7 | A | 372 | 354 | 6.28 | |||
8 | A | 252 | 240 | 80.37 | |||
9 | B | 3789 | 3609 | 187.97 | |||
10 | B | 1463 | 1394 | 292.81 | |||
11 | B | 1163 | 1108 | 96.05 | |||
12 | B | 848 | 808 | 347.12 | |||
13 | B | 530 | 505 | 26.63 | |||
14 | B | 480 | 457 | 51.86 | |||
15 | B | 316 | 301 | 77.84 |
A | B | C |
---|---|---|
0.16300 | 0.16174 | 0.15472 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.171 |
O2 | 0.000 | 1.286 | 0.833 |
O3 | 0.000 | -1.286 | 0.833 |
O4 | 1.257 | 0.050 | -0.858 |
O5 | -1.257 | -0.050 | -0.858 |
H6 | 1.408 | -0.856 | -1.169 |
H7 | -1.408 | 0.856 | -1.169 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4460 | 1.4460 | 1.6248 | 1.6248 | 2.1239 | 2.1239 | O2 | 1.4460 | 2.5713 | 2.4418 | 2.4944 | 3.2523 | 2.4847 | O3 | 1.4460 | 2.5713 | 2.4944 | 2.4418 | 2.4847 | 3.2523 | O4 | 1.6248 | 2.4418 | 2.4944 | 2.5155 | 0.9706 | 2.8009 | O5 | 1.6248 | 2.4944 | 2.4418 | 2.5155 | 2.8009 | 0.9706 | H6 | 2.1239 | 3.2523 | 2.4847 | 0.9706 | 2.8009 | 3.2951 | H7 | 2.1239 | 2.4847 | 3.2523 | 2.8009 | 0.9706 | 3.2951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 48.978 | S1 | O5 | H6 | 48.978 | |
O2 | S1 | O3 | 125.532 | O2 | S1 | O4 | 105.194 | |
O2 | S1 | O5 | 108.501 | O3 | S1 | O4 | 108.501 | |
O3 | S1 | O5 | 105.194 | O4 | S1 | O5 | 101.447 |