Jump to
S1C2
Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -166.402809 |
| Energy at 298.15K | -166.404223 |
| HF Energy | -165.736405 |
| Nuclear repulsion energy | 49.238110 |
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 CCSD=FULL/cc-pVQZ
| 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 |
4066 |
4066 |
26.17 |
|
|
|
| 2 |
A |
759 |
759 |
1.84 |
|
|
|
| 3 |
A |
541 |
541 |
101.52 |
|
|
|
| 4 |
A |
310 |
310 |
33.36 |
|
|
|
| 5 |
A |
199 |
199 |
138.33 |
|
|
|
| 6 |
B |
4064 |
4064 |
194.62 |
|
|
|
| 7 |
B |
1569 |
1569 |
407.74 |
|
|
|
| 8 |
B |
533 |
533 |
346.17 |
|
|
|
| 9 |
B |
298 |
298 |
76.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6169.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6169.9 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 CCSD=FULL/cc-pVQZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Be1 |
0.000 |
0.000 |
-0.001 |
| O2 |
0.000 |
1.418 |
-0.052 |
| O3 |
0.000 |
-1.418 |
-0.052 |
| H4 |
0.526 |
2.050 |
0.416 |
| H5 |
-0.526 |
-2.050 |
0.416 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 | | 1.4191 | 1.4191 | 2.1571 | 2.1571 |
O2 | 1.4191 | | 2.8364 | 0.9457 | 3.5389 | O3 | 1.4191 | 2.8364 | | 3.5389 | 0.9457 | H4 | 2.1571 | 0.9457 | 3.5389 | | 4.2329 | H5 | 2.1571 | 3.5389 | 0.9457 | 4.2329 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be1 |
O2 |
H4 |
130.548 |
|
Be1 |
O3 |
H5 |
130.548 |
| O2 |
Be1 |
O3 |
175.945 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability