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 | -699.399918 |
Energy at 298.15K | -699.405242 |
HF Energy | -698.275657 |
Nuclear repulsion energy | 292.671227 |
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 | 3894 | 3894 | 53.59 | |||
2 | A | 1305 | 1305 | 200.94 | |||
3 | A | 1195 | 1195 | 75.57 | |||
4 | A | 897 | 897 | 108.97 | |||
5 | A | 579 | 579 | 56.32 | |||
6 | A | 460 | 460 | 13.62 | |||
7 | A | 396 | 396 | 1.56 | |||
8 | A | 254 | 254 | 110.16 | |||
9 | B | 3890 | 3890 | 239.41 | |||
10 | B | 1558 | 1558 | 324.98 | |||
11 | B | 1217 | 1217 | 100.56 | |||
12 | B | 947 | 947 | 347.69 | |||
13 | B | 590 | 590 | 44.15 | |||
14 | B | 523 | 523 | 45.17 | |||
15 | B | 342 | 342 | 60.78 |
A | B | C |
---|---|---|
0.17403 | 0.16992 | 0.16393 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.154 |
O2 | 0.000 | 1.242 | 0.816 |
O3 | 0.000 | -1.242 | 0.816 |
O4 | 1.222 | -0.037 | -0.834 |
O5 | -1.222 | 0.037 | -0.834 |
H6 | -1.443 | -0.864 | -1.085 |
H7 | 1.443 | 0.864 | -1.085 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4074 | 1.4074 | 1.5715 | 1.5715 | 2.0884 | 2.0884 | O2 | 1.4074 | 2.4839 | 2.4189 | 2.3802 | 3.1824 | 2.4159 | O3 | 1.4074 | 2.4839 | 2.3802 | 2.4189 | 2.4159 | 3.1824 | O4 | 1.5715 | 2.4189 | 2.3802 | 2.4445 | 2.8007 | 0.9612 | O5 | 1.5715 | 2.3802 | 2.4189 | 2.4445 | 0.9612 | 2.8007 | H6 | 2.0884 | 3.1824 | 2.4159 | 2.8007 | 0.9612 | 3.3628 | H7 | 2.0884 | 2.4159 | 3.1824 | 0.9612 | 2.8007 | 3.3628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 108.687 | S1 | O5 | H6 | 108.687 | |
O2 | S1 | O3 | 123.880 | O2 | S1 | O4 | 108.463 | |
O2 | S1 | O5 | 105.941 | O3 | S1 | O4 | 105.941 | |
O3 | S1 | O5 | 108.463 | O4 | S1 | O5 | 102.114 |