Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -15.882160 |
Energy at 298.15K | -15.878611 |
HF Energy | -15.765935 |
Nuclear repulsion energy | 3.371341 |
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 | 2107 | 1985 | 0.00 | |||
2 | Σu | 2322 | 2188 | 307.59 | |||
3 | Πu | 761 | 717 | 331.05 | |||
3 | Πu | 761 | 717 | 331.05 |
B |
---|
4.70823 |
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 | 1.333 |
H3 | 0.000 | 0.000 | -1.333 |
Be1 | H2 | H3 | |
---|---|---|---|
Be1 | 1.3328 | 1.3328 | H2 | 1.3328 | 2.6656 | H3 | 1.3328 | 2.6656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Be1 | H3 | 180.000 |
Electronic state