Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -2614.143302 |
Energy at 298.15K | -2614.142842 |
HF Energy | -2614.143302 |
Nuclear repulsion energy | 295.919866 |
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' | 862 | 822 | 0.00 | |||
2 | A2" | 238 | 226 | 14.19 | |||
3 | E' | 999 | 953 | 36.33 | |||
3 | E' | 999 | 953 | 36.33 | |||
4 | E' | 302 | 288 | 17.23 | |||
4 | E' | 302 | 288 | 17.23 |
A | B | C |
---|---|---|
0.25577 | 0.25577 | 0.12788 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.657 | 0.000 |
O3 | 1.435 | -0.829 | 0.000 |
O4 | -1.435 | -0.829 | 0.000 |
Se1 | O2 | O3 | O4 | |
---|---|---|---|---|
Se1 | 1.6574 | 1.6574 | 1.6574 | O2 | 1.6574 | 2.8708 | 2.8708 | O3 | 1.6574 | 2.8708 | 2.8708 | O4 | 1.6574 | 2.8708 | 2.8708 |
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 | 0.968 | |||
2 | O | -0.323 | |||
3 | O | -0.323 | |||
4 | O | -0.323 |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.756 | 0.000 | 0.000 |
y | 0.000 | 4.756 | 0.000 |
z | 0.000 | 0.000 | 2.186 |
<r2> | 87.161 |
---|---|
(<r2>)1/2 | 9.336 |