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 | -1350.197595 |
Energy at 298.15K | |
HF Energy | -1350.197595 |
Nuclear repulsion energy | 199.180887 |
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 | 791 | 753 | 0.00 | 15.08 | 0.22 | 0.36 |
2 | Ag | 256 | 244 | 0.00 | 6.43 | 0.04 | 0.08 |
3 | B1u | 459 | 437 | 187.90 | 0.00 | 0.21 | 0.35 |
4 | B2u | 186 | 177 | 111.15 | 0.00 | 0.00 | 0.00 |
5 | B3g | 447 | 426 | 0.00 | 0.50 | 0.75 | 0.86 |
6 | B3u | 63 | 60 | 101.18 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.89182 | 0.04241 | 0.04048 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 2.259 |
K2 | 0.000 | 0.000 | -2.259 |
O3 | 0.000 | 0.769 | 0.000 |
O4 | 0.000 | -0.769 | 0.000 |
K1 | K2 | O3 | O4 | |
---|---|---|---|---|
K1 | 4.5170 | 2.3857 | 2.3857 | K2 | 4.5170 | 2.3857 | 2.3857 | O3 | 2.3857 | 2.3857 | 1.5374 | O4 | 2.3857 | 2.3857 | 1.5374 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O3 | K2 | 142.407 | K1 | O4 | K2 | 142.407 | |
O3 | K1 | O4 | 37.593 | O3 | K2 | O4 | 37.593 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | K | 0.821 | |||
2 | K | 0.821 | |||
3 | O | -0.821 | |||
4 | O | -0.821 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.872 | 0.000 | 0.000 |
y | 0.000 | 5.943 | 0.000 |
z | 0.000 | 0.000 | 7.418 |
<r2> | 217.872 |
---|---|
(<r2>)1/2 | 14.760 |