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 | -215.039232 |
Energy at 298.15K | |
HF Energy | -215.039232 |
Nuclear repulsion energy | 51.389410 |
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 | 668 | 646 | 0.00 | 4.53 | 0.02 | 0.04 |
2 | Ag | 365 | 353 | 0.00 | 0.26 | 0.21 | 0.34 |
3 | B1u | 674 | 652 | 293.49 | 0.00 | 0.00 | 0.00 |
4 | B2u | 568 | 549 | 269.76 | 0.00 | 0.00 | 0.00 |
5 | B3g | 561 | 542 | 0.00 | 0.40 | 0.75 | 0.86 |
6 | B3u | 289 | 280 | 194.28 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.98686 | 0.25144 | 0.20039 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 1.103 | 0.000 |
Li2 | 0.000 | -1.103 | 0.000 |
F3 | 0.000 | 0.000 | 1.328 |
F4 | 0.000 | 0.000 | -1.328 |
Li1 | Li2 | F3 | F4 | |
---|---|---|---|---|
Li1 | 2.2067 | 1.7268 | 1.7268 | Li2 | 2.2067 | 1.7268 | 1.7268 | F3 | 1.7268 | 1.7268 | 2.6566 | F4 | 1.7268 | 1.7268 | 2.6566 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | F3 | Li2 | 79.428 | Li1 | F4 | Li2 | 79.428 | |
F3 | Li1 | F4 | 100.572 | F3 | Li2 | F4 | 100.572 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Li | 0.686 | |||
2 | Li | 0.686 | |||
3 | F | -0.686 | |||
4 | F | -0.686 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 2.412 | 0.000 | 0.000 |
y | 0.000 | 2.626 | 0.000 |
z | 0.000 | 0.000 | 2.397 |
<r2> | 48.390 |
---|---|
(<r2>)1/2 | 6.956 |