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 | -90.418300 |
Energy at 298.15K | -90.418158 |
HF Energy | -90.136361 |
Nuclear repulsion energy | 17.355883 |
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' | 4001 | 4001 | 0.00 | |||
2 | A' | 1236 | 1236 | 0.00 | |||
3 | A' | 396 | 396 | 0.00 |
A | B | C |
---|---|---|
41.31741 | 1.29991 | 1.26026 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.053 | -0.386 | 0.000 |
Be2 | 0.053 | 1.033 | 0.000 |
H3 | -0.634 | -1.045 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4181 | 0.9519 | Be2 | 1.4181 | 2.1881 | H3 | 0.9519 | 2.1881 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 133.855 |