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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -15.871004 |
Energy at 298.15K | -15.871410 |
HF Energy | -15.767674 |
Nuclear repulsion energy | 3.365281 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 2028 | 1965 | ||||
2 | Σu | 2248 | 2178 | ||||
3 | Πu | 725 | 702 | ||||
3 | Πu | 725 | 702 |
B |
---|
4.68721 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | 0.000 |
H2 | 0.000 | 0.000 | 1.336 |
H3 | 0.000 | 0.000 | -1.336 |
Be1 | H2 | H3 | |
---|---|---|---|
Be1 | 1.3358 | 1.3358 | H2 | 1.3358 | 2.6716 | H3 | 1.3358 | 2.6716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Be1 | H3 | 180.000 |