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S1C2
Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
Geometric Data calculated at QCISD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -166.135967 |
| Energy at 298.15K | -166.137330 |
| HF Energy | -165.674698 |
| Nuclear repulsion energy | 48.174907 |
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 QCISD/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 |
3978 |
3854 |
17.40 |
|
|
|
| 2 |
A |
696 |
674 |
1.80 |
|
|
|
| 3 |
A |
574 |
556 |
76.98 |
|
|
|
| 4 |
A |
281 |
273 |
28.78 |
|
|
|
| 5 |
A |
201 |
195 |
149.98 |
|
|
|
| 6 |
B |
3977 |
3852 |
155.22 |
|
|
|
| 7 |
B |
1459 |
1413 |
390.05 |
|
|
|
| 8 |
B |
573 |
555 |
326.14 |
|
|
|
| 9 |
B |
265 |
257 |
67.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6001.7 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5813.9 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 QCISD/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Be1 |
0.000 |
0.000 |
0.018 |
| O2 |
0.000 |
1.455 |
-0.057 |
| O3 |
0.000 |
-1.455 |
-0.057 |
| H4 |
0.579 |
2.052 |
0.417 |
| H5 |
-0.579 |
-2.052 |
0.417 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 | | 1.4565 | 1.4565 | 2.1692 | 2.1692 |
O2 | 1.4565 | | 2.9091 | 0.9574 | 3.5856 | O3 | 1.4565 | 2.9091 | | 3.5856 | 0.9574 | H4 | 2.1692 | 0.9574 | 3.5856 | | 4.2647 | H5 | 2.1692 | 3.5856 | 0.9574 | 4.2647 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be1 |
O2 |
H4 |
126.722 |
|
Be1 |
O3 |
H5 |
126.722 |
| O2 |
Be1 |
O3 |
174.098 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability