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 | -474.035579 |
Energy at 298.15K | -474.037901 |
HF Energy | -473.571529 |
Nuclear repulsion energy | 57.070305 |
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 | 3812 | 3812 | ||||
2 | A | 2672 | 2672 | ||||
3 | A | 1217 | 1217 | ||||
4 | A | 1029 | 1029 | ||||
5 | A | 771 | 771 | ||||
6 | A | 484 | 484 |
A | B | C |
---|---|---|
6.74010 | 0.50535 | 0.49189 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -0.580 | -0.089 | 0.010 |
O2 | 1.089 | 0.021 | -0.118 |
H3 | -0.863 | 1.223 | 0.005 |
H4 | 1.424 | 0.035 | 0.785 |
S1 | O2 | H3 | H4 | |
---|---|---|---|---|
S1 | 1.6770 | 1.3424 | 2.1519 | O2 | 1.6770 | 2.2955 | 0.9630 | H3 | 1.3424 | 2.2955 | 2.6925 | H4 | 2.1519 | 0.9630 | 2.6925 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O2 | H4 | 106.020 | O2 | S1 | H3 | 98.368 |