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 | -83.389113 |
Energy at 298.15K | -83.389848 |
HF Energy | -83.389113 |
Nuclear repulsion energy | 13.000118 |
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 | 3961 | 3831 | 29.06 | |||
2 | Σ | 931 | 900 | 177.43 | |||
3 | Π | 294 | 284 | 96.34 | |||
3 | Π | 294 | 284 | 96.34 |
B |
---|
1.16631 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.320 |
Li2 | 0.000 | 0.000 | -1.278 |
H3 | 0.000 | 0.000 | 1.276 |
O1 | Li2 | H3 | |
---|---|---|---|
O1 | 1.5973 | 0.9562 | Li2 | 1.5973 | 2.5535 | H3 | 0.9562 | 2.5535 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.416 | |||
2 | Li | 0.404 | |||
3 | H | 0.012 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -4.518 | 4.518 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.810 | 0.000 | 0.000 |
y | 0.000 | 2.810 | 0.000 |
z | 0.000 | 0.000 | 2.909 |
<r2> | 11.232 |
---|---|
(<r2>)1/2 | 3.351 |