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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -2614.732248 |
Energy at 298.15K | -2614.731733 |
HF Energy | -2614.732248 |
Nuclear repulsion energy | 293.944528 |
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' | 834 | 828 | 0.00 | |||
2 | A2" | 226 | 224 | 13.28 | |||
3 | E' | 964 | 958 | 32.44 | |||
3 | E' | 964 | 958 | 32.44 | |||
4 | E' | 295 | 293 | 16.15 | |||
4 | E' | 295 | 293 | 16.15 |
A | B | C |
---|---|---|
0.25237 | 0.25237 | 0.12618 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.669 | 0.000 |
O3 | 1.445 | -0.834 | 0.000 |
O4 | -1.445 | -0.834 | 0.000 |
Se1 | O2 | O3 | O4 | |
---|---|---|---|---|
Se1 | 1.6686 | 1.6686 | 1.6686 | O2 | 1.6686 | 2.8901 | 2.8901 | O3 | 1.6686 | 2.8901 | 2.8901 | O4 | 1.6686 | 2.8901 | 2.8901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 120.000 | O2 | Se1 | O4 | 120.000 | |
O3 | Se1 | O4 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | 0.971 | |||
2 | O | -0.324 | |||
3 | O | -0.324 | |||
4 | O | -0.324 |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.828 | 0.000 | 0.000 |
y | 0.000 | 4.828 | 0.000 |
z | 0.000 | 0.000 | 2.177 |
<r2> | 88.061 |
---|---|
(<r2>)1/2 | 9.384 |