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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -90.338048 |
Energy at 298.15K | -90.337793 |
HF Energy | -90.116590 |
Nuclear repulsion energy | 17.503798 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 4062 | 3860 | 160.77 | |||
2 | A' | 1294 | 1230 | 95.66 | |||
3 | A' | 292 | 277 | 234.60 |
A | B | C |
---|---|---|
67.93665 | 1.30480 | 1.28021 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.050 | -0.379 | 0.000 |
Be2 | 0.050 | 1.028 | 0.000 |
H3 | -0.597 | -1.077 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4067 | 0.9518 | Be2 | 1.4067 | 2.2020 | H3 | 0.9518 | 2.2020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 137.182 |
Electronic state