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 | -90.346016 |
Energy at 298.15K | -90.345858 |
HF Energy | -90.111856 |
Nuclear repulsion energy | 17.327984 |
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' | 4078 | 4078 | 126.28 | |||
2 | A' | 1214 | 1214 | 130.19 | |||
3 | A' | 380 | 380 | 176.71 |
A | B | C |
---|---|---|
46.63547 | 1.28777 | 1.25316 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.050 | -0.384 | 0.000 |
Be2 | 0.050 | 1.037 | 0.000 |
H3 | -0.598 | -1.080 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4205 | 0.9512 | Be2 | 1.4205 | 2.2137 | H3 | 0.9512 | 2.2137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 137.055 |