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 | 1A |
hartrees | |
---|---|
Energy at 0K | -471.313075 |
Energy at 298.15K | -471.315287 |
HF Energy | -471.110507 |
Nuclear repulsion energy | 53.498162 |
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 | 3375 | 3273 | ||||
2 | A | 2325 | 2254 | ||||
3 | A | 1248 | 1210 | ||||
4 | A | 920 | 892 | ||||
5 | A | 658 | 638 | ||||
6 | A | 434 | 421 |
A | B | C |
---|---|---|
6.28153 | 0.43786 | 0.42709 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.622 | -0.093 | 0.001 |
O2 | 1.174 | 0.045 | -0.118 |
H3 | -0.938 | 1.251 | 0.111 |
H4 | 1.498 | -0.117 | 0.817 |
S1 | O2 | H3 | H4 | |
---|---|---|---|---|
S1 | 1.8053 | 1.3853 | 2.2715 | O2 | 1.8053 | 2.4430 | 1.0024 | H3 | 1.3853 | 2.4430 | 2.8812 | H4 | 2.2715 | 1.0024 | 2.8812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O2 | H4 | 104.324 | O2 | S1 | H3 | 99.089 |