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 | -2401.097545 |
Energy at 298.15K | -2401.096956 |
HF Energy | -2400.960450 |
Nuclear repulsion energy | 24.927542 |
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 | 2519 | 2519 | ||||
2 | A1 | 1098 | 1098 | ||||
3 | B2 | 2535 | 2535 |
A | B | C |
---|---|---|
8.31619 | 7.63293 | 3.97996 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.056 |
H2 | 0.000 | 1.047 | -0.959 |
H3 | 0.000 | -1.047 | -0.959 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4583 | 1.4583 | H2 | 1.4583 | 2.0935 | H3 | 1.4583 | 2.0935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 91.742 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | -0.101 | |||
2 | H | 0.051 | |||
3 | H | 0.051 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 16.432 |
---|---|
(<r2>)1/2 | 4.054 |