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 | -622.782957 |
Energy at 298.15K | -622.785043 |
HF Energy | -622.276255 |
Nuclear repulsion energy | 166.869778 |
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 | 3505 | 3505 | ||||
2 | A | 1170 | 1170 | ||||
3 | A | 1065 | 1065 | ||||
4 | A | 838 | 838 | ||||
5 | A | 600 | 600 | ||||
6 | A | 417 | 417 | ||||
7 | A | 318 | 318 | ||||
8 | A | 274 | 274 | ||||
9 | A | 91 | 91 |
A | B | C |
---|---|---|
0.24699 | 0.23138 | 0.13358 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.154 | 0.078 | -0.364 |
O2 | -1.236 | -1.017 | 0.069 |
O3 | -0.337 | 1.543 | 0.245 |
O4 | 1.481 | -0.605 | 0.310 |
H5 | -1.733 | -0.617 | 0.831 |
S1 | O2 | O3 | O4 | H5 | |
---|---|---|---|---|---|
S1 | 1.8220 | 1.6611 | 1.6372 | 2.3394 | O2 | 1.8220 | 2.7193 | 2.7592 | 0.9939 | O3 | 1.6611 | 2.7193 | 2.8145 | 2.6380 | O4 | 1.6372 | 2.7592 | 2.8145 | 3.2561 | H5 | 2.3394 | 0.9939 | 2.6380 | 3.2561 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | O2 | H5 | 108.763 | O2 | S1 | O3 | 102.556 | |
O2 | S1 | O4 | 105.689 | O3 | S1 | O4 | 117.150 |