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 | -699.193985 |
Energy at 298.15K | -699.199131 |
HF Energy | -698.126220 |
Nuclear repulsion energy | 289.467272 |
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 | 3815 | 3604 | 53.44 | |||
2 | A | 1252 | 1183 | 157.89 | |||
3 | A | 1172 | 1107 | 73.78 | |||
4 | A | 842 | 795 | 102.29 | |||
5 | A | 545 | 514 | 43.00 | |||
6 | A | 441 | 417 | 17.16 | |||
7 | A | 372 | 351 | 2.13 | |||
8 | A | 245 | 232 | 102.15 | |||
9 | B | 3811 | 3599 | 221.49 | |||
10 | B | 1516 | 1432 | 239.33 | |||
11 | B | 1190 | 1124 | 96.51 | |||
12 | B | 902 | 852 | 309.55 | |||
13 | B | 552 | 522 | 29.40 | |||
14 | B | 494 | 466 | 44.57 | |||
15 | B | 338 | 319 | 56.14 |
A | B | C |
---|---|---|
0.16937 | 0.16746 | 0.16002 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.160 |
O2 | 0.000 | 1.261 | 0.820 |
O3 | 0.000 | -1.261 | 0.820 |
O4 | 1.234 | -0.050 | -0.843 |
O5 | -1.234 | 0.050 | -0.843 |
H6 | -1.438 | -0.862 | -1.096 |
H7 | 1.438 | 0.862 | -1.096 |
S1 | O2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.4236 | 1.4236 | 1.5907 | 1.5907 | 2.0948 | 2.0948 | O2 | 1.4236 | 2.5225 | 2.4509 | 2.3990 | 3.2011 | 2.4291 | O3 | 1.4236 | 2.5225 | 2.3990 | 2.4509 | 2.4291 | 3.2011 | O4 | 1.5907 | 2.4509 | 2.3990 | 2.4701 | 2.8041 | 0.9678 | O5 | 1.5907 | 2.3990 | 2.4509 | 2.4701 | 0.9678 | 2.8041 | H6 | 2.0948 | 3.2011 | 2.4291 | 2.8041 | 0.9678 | 3.3526 | H7 | 2.0948 | 2.4291 | 3.2011 | 0.9678 | 2.8041 | 3.3526 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O4 | H7 | 107.402 | S1 | O5 | H6 | 107.402 | |
O2 | S1 | O3 | 124.733 | O2 | S1 | O4 | 108.669 | |
O2 | S1 | O5 | 105.339 | O3 | S1 | O4 | 105.339 | |
O3 | S1 | O5 | 108.669 | O4 | S1 | O5 | 101.865 |