Jump to
S1C2
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -166.412886 |
Energy at 298.15K | |
HF Energy | -166.262110 |
Nuclear repulsion energy | 48.593020 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
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 |
3976 |
3826 |
19.41 |
|
|
|
2 |
A |
711 |
684 |
0.64 |
|
|
|
3 |
A |
548 |
528 |
82.94 |
|
|
|
4 |
A |
283 |
272 |
19.19 |
|
|
|
5 |
A |
194 |
187 |
155.22 |
|
|
|
6 |
B |
3975 |
3825 |
190.29 |
|
|
|
7 |
B |
1495 |
1439 |
406.31 |
|
|
|
8 |
B |
546 |
526 |
327.73 |
|
|
|
9 |
B |
264 |
254 |
58.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5996.2 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 5770.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.024 |
O2 |
0.000 |
1.438 |
-0.056 |
O3 |
0.000 |
-1.438 |
-0.056 |
H4 |
0.561 |
2.065 |
0.398 |
H5 |
-0.561 |
-2.065 |
0.398 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4399 | 1.4399 | 2.1727 | 2.1727 |
O2 | 1.4399 | | 2.8754 | 0.9563 | 3.5766 | O3 | 1.4399 | 2.8754 | | 3.5766 | 0.9563 | H4 | 2.1727 | 0.9563 | 3.5766 | | 4.2806 | H5 | 2.1727 | 3.5766 | 0.9563 | 4.2806 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
128.999 |
|
Be1 |
O3 |
H5 |
128.999 |
O2 |
Be1 |
O3 |
173.669 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability