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 | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1348.531365 |
Energy at 298.15K | |
HF Energy | -1348.002225 |
Nuclear repulsion energy | 193.309929 |
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 | 667 | 667 | ||||
2 | Ag | 271 | 271 | ||||
3 | B1u | 460 | 460 | ||||
4 | B2u | 209 | 209 | ||||
5 | B3g | 546 | 546 | ||||
6 | B3u | 64 | 64 |
A | B | C |
---|---|---|
0.71960 | 0.04136 | 0.03911 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 2.287 |
K2 | 0.000 | 0.000 | -2.287 |
O3 | 0.000 | 0.856 | 0.000 |
O4 | 0.000 | -0.856 | 0.000 |
K1 | K2 | O3 | O4 | |
---|---|---|---|---|
K1 | 4.5740 | 2.4419 | 2.4419 | K2 | 4.5740 | 2.4419 | 2.4419 | O3 | 2.4419 | 2.4419 | 1.7115 | O4 | 2.4419 | 2.4419 | 1.7115 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O3 | K2 | 138.970 | K1 | O4 | K2 | 138.970 | |
O3 | K1 | O4 | 41.030 | O3 | K2 | O4 | 41.030 |