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 | -90.354815 |
Energy at 298.15K | -90.354126 |
HF Energy | -90.112459 |
Nuclear repulsion energy | 17.588268 |
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' | 4124 | 4124 | 199.13 | |||
2 | A' | 1298 | 1298 | 169.06 | |||
3 | A' | 20 | 20 | 150.93 |
B |
---|
1.28541 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | -0.354 | 0.000 |
Be2 | 0.000 | 1.033 | 0.000 |
H3 | -0.000 | -1.301 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.3869 | 0.9468 | Be2 | 1.3869 | 2.3337 | H3 | 0.9468 | 2.3337 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 179.967 |