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 | -2624.443339 |
Energy at 298.15K | -2624.442840 |
HF Energy | -2624.443339 |
Nuclear repulsion energy | 292.974717 |
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' | 824 | 824 | 0.00 | |||
2 | A2" | 219 | 219 | 33.83 | |||
3 | E' | 915 | 915 | 37.19 | |||
3 | E' | 915 | 915 | 37.01 | |||
4 | E' | 315 | 315 | 26.01 | |||
4 | E' | 315 | 315 | 25.91 |
A | B | C |
---|---|---|
0.25070 | 0.25070 | 0.12535 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.674 | 0.000 |
O3 | 1.450 | -0.837 | 0.000 |
O4 | -1.450 | -0.837 | 0.000 |
Se1 | O2 | O3 | O4 | |
---|---|---|---|---|
Se1 | 1.6741 | 1.6741 | 1.6741 | O2 | 1.6741 | 2.8996 | 2.8996 | O3 | 1.6741 | 2.8996 | 2.8996 | O4 | 1.6741 | 2.8996 | 2.8996 |
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 | 1.726 | |||
2 | O | -0.575 | |||
3 | O | -0.575 | |||
4 | O | -0.575 |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.682 | 0.000 | 0.000 |
y | 0.000 | 5.681 | 0.000 |
z | 0.000 | 0.000 | 1.965 |
<r2> | 90.648 |
---|---|
(<r2>)1/2 | 9.521 |