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 | -90.416131 |
Energy at 298.15K | -90.415951 |
HF Energy | -90.138956 |
Nuclear repulsion energy | 17.497709 |
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' | 4093 | 4093 | 137.40 | |||
2 | A' | 1280 | 1280 | 134.23 | |||
3 | A' | 357 | 357 | 174.18 |
A | B | C |
---|---|---|
51.08606 | 1.31304 | 1.28013 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.048 | -0.377 | 0.000 |
Be2 | 0.048 | 1.027 | 0.000 |
H3 | -0.573 | -1.092 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4034 | 0.9466 | Be2 | 1.4034 | 2.2072 | H3 | 0.9466 | 2.2072 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 139.030 |