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S1C2
Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -166.137199 |
Energy at 298.15K | -166.138498 |
HF Energy | -165.675641 |
Nuclear repulsion energy | 48.875328 |
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 MP3=FULL/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 |
4065 |
4065 |
20.84 |
|
|
|
2 |
A |
712 |
712 |
1.15 |
|
|
|
3 |
A |
528 |
528 |
96.13 |
|
|
|
4 |
A |
287 |
287 |
27.41 |
|
|
|
5 |
A |
189 |
189 |
161.58 |
|
|
|
6 |
B |
4063 |
4063 |
192.31 |
|
|
|
7 |
B |
1507 |
1507 |
430.24 |
|
|
|
8 |
B |
525 |
525 |
350.82 |
|
|
|
9 |
B |
266 |
266 |
66.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6070.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6070.2 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 MP3=FULL/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.019 |
O2 |
0.000 |
1.428 |
-0.053 |
O3 |
0.000 |
-1.428 |
-0.053 |
H4 |
0.549 |
2.069 |
0.387 |
H5 |
-0.549 |
-2.069 |
0.387 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4302 | 1.4302 | 2.1723 | 2.1723 |
O2 | 1.4302 | | 2.8569 | 0.9518 | 3.5678 | O3 | 1.4302 | 2.8569 | | 3.5678 | 0.9518 | H4 | 2.1723 | 0.9518 | 3.5678 | | 4.2817 | H5 | 2.1723 | 3.5678 | 0.9518 | 4.2817 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
130.480 |
|
Be1 |
O3 |
H5 |
130.480 |
O2 |
Be1 |
O3 |
174.237 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability