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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -90.316141 |
Energy at 298.15K | -90.315951 |
HF Energy | -90.102181 |
Nuclear repulsion energy | 17.219871 |
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' | 4005 | 4005 | 0.00 | |||
2 | A' | 1239 | 1239 | 0.00 | |||
3 | A' | 350 | 350 | 0.00 |
A | B | C |
---|---|---|
38.21425 | 1.28257 | 1.24092 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.055 | -0.391 | 0.000 |
Be2 | 0.055 | 1.040 | 0.000 |
H3 | -0.657 | -1.032 | 0.000 |
O1 | Be2 | H3 | |
---|---|---|---|
O1 | 1.4305 | 0.9586 | Be2 | 1.4305 | 2.1910 | H3 | 0.9586 | 2.1910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Be2 | O1 | H3 | 132.006 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.344 | |||
2 | Be | 0.164 | |||
3 | H | 0.180 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 14.410 |
---|---|
(<r2>)1/2 | 3.796 |