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 | -73.951828 |
Energy at 298.15K | -73.955532 |
HF Energy | -73.399606 |
Nuclear repulsion energy | 100.415185 |
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 | 3519 | 3400 | 59.69 | |||
2 | A | 1077 | 1041 | 23.46 | |||
3 | A | 913 | 882 | 189.19 | |||
4 | A | 563 | 544 | 191.79 | |||
5 | A | 346 | 334 | 55.49 | |||
6 | A | 332 | 321 | 51.07 | |||
7 | A | 246 | 238 | 4.71 | |||
8 | A | 190 | 183 | 23.50 | |||
9 | B | 3517 | 3398 | 79.88 | |||
10 | B | 1145 | 1106 | 158.10 | |||
11 | B | 986 | 953 | 148.08 | |||
12 | B | 596 | 576 | 292.33 | |||
13 | B | 331 | 320 | 2.12 | |||
14 | B | 313 | 303 | 48.20 | |||
15 | B | 201 | 194 | 107.09 |
A | B | C |
---|---|---|
0.12833 | 0.12671 | 0.12485 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.217 |
O2 | 0.000 | 1.417 | 0.957 |
O3 | 0.000 | -1.417 | 0.957 |
O4 | 1.397 | -0.095 | -1.002 |
O5 | -1.397 | 0.095 | -1.002 |
H6 | -1.539 | -0.824 | -1.380 |
H7 | 1.539 | 0.824 | -1.380 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.5984 | 1.5984 | 1.8560 | 1.8560 | 2.3663 | 2.3663 | O2 | 1.5984 | 2.8333 | 2.8415 | 2.7447 | 3.5851 | 2.8609 | O3 | 1.5984 | 2.8333 | 2.7447 | 2.8415 | 2.8609 | 3.5851 | O4 | 1.8560 | 2.8415 | 2.7447 | 2.7999 | 3.0486 | 1.0043 | O5 | 1.8560 | 2.7447 | 2.8415 | 2.7999 | 1.0043 | 3.0486 | H6 | 2.3663 | 3.5851 | 2.8609 | 3.0486 | 1.0043 | 3.4918 | H7 | 2.3663 | 2.8609 | 3.5851 | 1.0043 | 3.0486 | 3.4918 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 107.899 | S1 | O5 | H6 | 107.899 | |
O2 | S1 | O3 | 124.825 | O2 | S1 | O4 | 110.464 | |
O2 | S1 | O5 | 104.981 | O3 | S1 | O4 | 104.981 | |
O3 | S1 | O5 | 110.464 | O4 | S1 | O5 | 97.922 |
Electronic state