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 | -2551.604584 |
Energy at 298.15K | -2551.603597 |
HF Energy | -2551.320366 |
Nuclear repulsion energy | 190.023608 |
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 | 917 | 880 | 5.74 | |||
2 | A1 | 358 | 343 | 21.27 | |||
3 | B2 | 967 | 928 | 89.42 |
A | B | C |
---|---|---|
0.95088 | 0.28456 | 0.21902 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.282 |
O2 | 0.000 | 1.361 | -0.599 |
O3 | 0.000 | -1.361 | -0.599 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.6211 | 1.6211 | O2 | 1.6211 | 2.7217 | O3 | 1.6211 | 2.7217 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 114.167 |