Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -623.278808 |
Energy at 298.15K | -623.281550 |
HF Energy | -622.561062 |
Nuclear repulsion energy | 182.146459 |
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 | 3757 | 3757 | ||||
2 | A | 1238 | 1238 | ||||
3 | A | 1103 | 1103 | ||||
4 | A | 1053 | 1053 | ||||
5 | A | 723 | 723 | ||||
6 | A | 488 | 488 | ||||
7 | A | 395 | 395 | ||||
8 | A | 393 | 393 | ||||
9 | A | 247 | 247 |
A | B | C |
---|---|---|
0.29314 | 0.28143 | 0.15368 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.128 | 0.098 | 0.268 |
O2 | 1.034 | -1.056 | -0.113 |
O3 | 0.397 | 1.416 | -0.199 |
O4 | -1.409 | -0.486 | -0.209 |
H5 | 1.874 | -0.557 | -0.127 |
S1 | O2 | O3 | O4 | H5 | |
---|---|---|---|---|---|
S1 | 1.6816 | 1.4938 | 1.4865 | 2.1434 | O2 | 1.6816 | 2.5534 | 2.5109 | 0.9765 | O3 | 1.4938 | 2.5534 | 2.6230 | 2.4651 | O4 | 1.4865 | 2.5109 | 2.6230 | 3.2849 | H5 | 2.1434 | 0.9765 | 2.4651 | 3.2849 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O2 | H5 | 104.330 | O2 | S1 | O3 | 106.906 | |
O2 | S1 | O4 | 104.680 | O3 | S1 | O4 | 123.317 |