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 | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -214.712326 |
Energy at 298.15K | |
HF Energy | -214.712326 |
Nuclear repulsion energy | 51.084093 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 687 | 680 | 0.00 | 8.47 | 0.05 | 0.09 |
2 | Ag | 360 | 356 | 0.00 | 0.12 | 0.08 | 0.15 |
3 | B1u | 677 | 670 | 219.53 | 0.00 | 0.00 | 0.00 |
4 | B2u | 562 | 557 | 268.34 | 0.00 | 0.00 | 0.00 |
5 | B3g | 547 | 541 | 0.00 | 1.75 | 0.75 | 0.86 |
6 | B3u | 288 | 285 | 172.76 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.95507 | 0.25077 | 0.19862 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 1.122 | 0.000 |
Li2 | 0.000 | -1.122 | 0.000 |
F3 | 0.000 | 0.000 | 1.330 |
F4 | 0.000 | 0.000 | -1.330 |
Li1 | Li2 | F3 | F4 | |
---|---|---|---|---|
Li1 | 2.2431 | 1.7399 | 1.7399 | Li2 | 2.2431 | 1.7399 | 1.7399 | F3 | 1.7399 | 1.7399 | 2.6602 | F4 | 1.7399 | 1.7399 | 2.6602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | F3 | Li2 | 80.275 | Li1 | F4 | Li2 | 80.275 | |
F3 | Li1 | F4 | 99.725 | F3 | Li2 | F4 | 99.725 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Li | 0.301 | |||
2 | Li | 0.301 | |||
3 | F | -0.301 | |||
4 | F | -0.301 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 2.789 | 0.000 | 0.000 |
y | 0.000 | 3.241 | 0.000 |
z | 0.000 | 0.000 | 2.379 |
<r2> | 48.806 |
---|---|
(<r2>)1/2 | 6.986 |