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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -83.388493 |
Energy at 298.15K | -83.389368 |
HF Energy | -83.388493 |
Nuclear repulsion energy | 13.137652 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3932 | 3787 | 9.51 | |||
2 | Σ | 986 | 950 | 111.59 | |||
3 | Π | 352 | 339 | 163.71 | |||
3 | Π | 352 | 339 | 163.71 |
B |
---|
1.19994 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.314 |
Li2 | 0.000 | 0.000 | -1.259 |
H3 | 0.000 | 0.000 | 1.268 |
O1 | Li2 | H3 | |
---|---|---|---|
O1 | 1.5727 | 0.9547 | Li2 | 1.5727 | 2.5274 | H3 | 0.9547 | 2.5274 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.854 | |||
2 | Li | 0.496 | |||
3 | H | 0.358 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.636 | 3.636 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.199 | 0.000 | 0.000 |
y | 0.000 | 2.199 | 0.000 |
z | 0.000 | 0.000 | 2.734 |
<r2> | 11.051 |
---|---|
(<r2>)1/2 | 3.324 |