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 | -2550.272406 |
Energy at 298.15K | -2550.271492 |
HF Energy | -2549.567259 |
Nuclear repulsion energy | 193.304493 |
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 | 1026 | 966 | 10.33 | |||
2 | A1 | 390 | 367 | 27.81 | |||
3 | B2 | 1077 | 1013 | 99.22 |
A | B | C |
---|---|---|
0.98989 | 0.29380 | 0.22656 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.276 |
O2 | 0.000 | 1.339 | -0.587 |
O3 | 0.000 | -1.339 | -0.587 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.5934 | 1.5934 | O2 | 1.5934 | 2.6785 | O3 | 1.5934 | 2.6785 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 114.382 |