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 | -74.629451 |
Energy at 298.15K | -74.634437 |
HF Energy | -73.785772 |
Nuclear repulsion energy | 110.975539 |
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 | 3715 | 3527 | 57.25 | |||
2 | A | 1183 | 1123 | 198.96 | |||
3 | A | 1178 | 1119 | 70.95 | |||
4 | A | 769 | 730 | 135.87 | |||
5 | A | 508 | 483 | 63.38 | |||
6 | A | 434 | 412 | 36.20 | |||
7 | A | 361 | 343 | 7.58 | |||
8 | A | 264 | 251 | 78.74 | |||
9 | B | 3711 | 3523 | 170.04 | |||
10 | B | 1437 | 1364 | 281.94 | |||
11 | B | 1187 | 1127 | 121.17 | |||
12 | B | 823 | 781 | 338.89 | |||
13 | B | 515 | 489 | 25.36 | |||
14 | B | 464 | 440 | 51.95 | |||
15 | B | 333 | 316 | 78.97 |
A | B | C |
---|---|---|
0.15898 | 0.15875 | 0.15210 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.175 |
O2 | 0.000 | 1.296 | 0.843 |
O3 | 0.000 | -1.296 | 0.843 |
O4 | 1.267 | -0.060 | -0.870 |
O5 | -1.267 | 0.060 | -0.870 |
H6 | -1.427 | -0.861 | -1.181 |
H7 | 1.427 | 0.861 | -1.181 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4579 | 1.4579 | 1.6441 | 1.6441 | 2.1491 | 2.1491 | O2 | 1.4579 | 2.5923 | 2.5259 | 2.4636 | 3.2846 | 2.5144 | O3 | 1.4579 | 2.5923 | 2.4636 | 2.5259 | 2.5144 | 3.2846 | O4 | 1.6441 | 2.5259 | 2.4636 | 2.5374 | 2.8280 | 0.9854 | O5 | 1.6441 | 2.4636 | 2.5259 | 2.5374 | 0.9854 | 2.8280 | H6 | 2.1491 | 3.2846 | 2.5144 | 2.8280 | 0.9854 | 3.3334 | H7 | 2.1491 | 2.5144 | 3.2846 | 0.9854 | 2.8280 | 3.3334 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 106.946 | S1 | O5 | H6 | 106.946 | |
O2 | S1 | O3 | 125.505 | O2 | S1 | O4 | 108.882 | |
O2 | S1 | O5 | 104.997 | O3 | S1 | O4 | 104.997 | |
O3 | S1 | O5 | 108.882 | O4 | S1 | O5 | 101.006 |
Electronic state