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 | -2537.556639 |
Energy at 298.15K | -2537.555680 |
HF Energy | -2537.216127 |
Nuclear repulsion energy | 185.809555 |
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 | 939 | 913 | 0.20 | |||
2 | A1 | 368 | 358 | 29.86 | |||
3 | B2 | 1065 | 1035 | 1.92 |
A | B | C |
---|---|---|
0.85025 | 0.27944 | 0.21032 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.298 |
O2 | 0.000 | 1.373 | -0.633 |
O3 | 0.000 | -1.373 | -0.633 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.6594 | 1.6594 | O2 | 1.6594 | 2.7465 | O3 | 1.6594 | 2.7465 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 111.694 |