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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.004481 |
HF Energy | -0.004481 |
Nuclear repulsion energy | 9.407301 |
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 | 2505 | 2661 | 92.19 | |||
2 | A1 | 1065 | 1132 | 1.15 | |||
3 | B2 | 2507 | 2663 | 130.91 |
A | B | C |
---|---|---|
7.97226 | 7.87369 | 3.96133 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.058 |
H2 | 0.000 | 1.031 | -0.979 |
H3 | 0.000 | -1.031 | -0.979 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4621 | 1.4621 | H2 | 1.4621 | 2.0613 | H3 | 1.4621 | 2.0613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 89.643 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | -0.135 | |||
2 | H | 0.068 | |||
3 | H | 0.068 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.317 | 1.317 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.026 | 0.000 | 0.000 |
y | 0.000 | 2.620 | 0.000 |
z | 0.000 | 0.000 | 2.107 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |