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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -90.299043 |
Energy at 298.15K | -90.299247 |
HF Energy | -90.299043 |
Nuclear repulsion energy | 17.050944 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 779 | 750 | 0.00 | |||
2 | Σu | 1031 | 993 | 336.37 | |||
3 | Πu | 98 | 94 | 204.18 | |||
4 | Πu | 98 | 94 | 204.18 |
B |
---|
0.45254 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.000 |
Li2 | 0.000 | 0.000 | 1.629 |
Li3 | 0.000 | 0.000 | -1.629 |
O1 | Li2 | Li3 | |
---|---|---|---|
O1 | 1.6293 | 1.6293 | Li2 | 1.6293 | 3.2587 | Li3 | 1.6293 | 3.2587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | Li3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.677 | |||
2 | Li | 0.338 | |||
3 | Li | 0.338 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.816 | 0.000 | 0.000 |
y | 0.000 | 5.816 | 0.000 |
z | 0.000 | 0.000 | 7.718 |
<r2> | 19.376 |
---|---|
(<r2>)1/2 | 4.402 |