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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2550.285677 |
Energy at 298.15K | -2550.284771 |
HF Energy | -2549.573174 |
Nuclear repulsion energy | 193.757645 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1045 | 1000 | 12.80 | |||
2 | A1 | 393 | 376 | 28.69 | |||
3 | B2 | 1093 | 1046 | 126.87 |
A | B | C |
---|---|---|
0.98284 | 0.29651 | 0.22779 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.277 |
O2 | 0.000 | 1.333 | -0.589 |
O3 | 0.000 | -1.333 | -0.589 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.5900 | 1.5900 | O2 | 1.5900 | 2.6662 | O3 | 1.5900 | 2.6662 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 113.955 |