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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2539.609845 |
Energy at 298.15K | -2539.608826 |
HF Energy | -2539.609845 |
Nuclear repulsion energy | 184.082316 |
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 | 893 | 865 | 0.19 | |||
2 | A1 | 339 | 328 | 23.46 | |||
3 | B2 | 958 | 928 | 22.82 |
A | B | C |
---|---|---|
0.86268 | 0.27059 | 0.20598 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.296 |
O2 | 0.000 | 1.396 | -0.629 |
O3 | 0.000 | -1.396 | -0.629 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.6742 | 1.6742 | O2 | 1.6742 | 2.7911 | O3 | 1.6742 | 2.7911 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 112.933 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | 1.083 | |||
2 | O | -0.541 | |||
3 | O | -0.541 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 2.774 | 2.774 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.602 | 0.000 | 0.000 |
y | 0.000 | 4.997 | 0.000 |
z | 0.000 | 0.000 | 2.451 |
<r2> | 58.714 |
---|---|
(<r2>)1/2 | 7.662 |