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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -90.328027 |
Energy at 298.15K | -90.327675 |
HF Energy | -90.105129 |
Nuclear repulsion energy | 17.361994 |
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' | 4090 | 3925 | ||||
2 | A' | 1257 | 1206 | ||||
3 | A' | 220 | 212 |
A | B | C |
---|---|---|
69.26016 | 1.27959 | 1.25638 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.041 | -0.374 | 0.000 |
Be2 | 0.041 | 1.039 | 0.000 |
H3 | -0.495 | -1.162 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4131 | 0.9526 | Be2 | 1.4131 | 2.2649 | H3 | 0.9526 | 2.2649 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 145.743 |