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S1C2
Vibrational Frequencies calculated at ROMP2/6-311G**
Geometric Data calculated at ROMP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROMP2/6-311G**
| | hartrees |
| Energy at 0K | -166.150233 |
| Energy at 298.15K | -166.151906 |
| HF Energy | -165.698247 |
| Nuclear repulsion energy | 48.832802 |
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 ROMP2/6-311G**
| 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 |
4016 |
4016 |
|
|
|
|
| 2 |
A |
742 |
742 |
|
|
|
|
| 3 |
A |
647 |
647 |
|
|
|
|
| 4 |
A |
339 |
339 |
|
|
|
|
| 5 |
A |
250 |
250 |
|
|
|
|
| 6 |
B |
4013 |
4013 |
|
|
|
|
| 7 |
B |
1539 |
1539 |
|
|
|
|
| 8 |
B |
616 |
616 |
|
|
|
|
| 9 |
B |
336 |
336 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6248.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6248.4 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 ROMP2/6-311G**
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Be1 |
0.000 |
0.000 |
-0.037 |
| O2 |
0.000 |
1.436 |
-0.060 |
| O3 |
0.000 |
-1.436 |
-0.060 |
| H4 |
0.530 |
1.943 |
0.551 |
| H5 |
-0.530 |
-1.943 |
0.551 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 | | 1.4361 | 1.4361 | 2.0982 | 2.0982 |
O2 | 1.4361 | | 2.8718 | 0.9545 | 3.4743 | O3 | 1.4361 | 2.8718 | | 3.4743 | 0.9545 | H4 | 2.0982 | 0.9545 | 3.4743 | | 4.0279 | H5 | 2.0982 | 3.4743 | 0.9545 | 4.0279 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Be1 |
O2 |
H4 |
121.414 |
|
Be1 |
O3 |
H5 |
121.414 |
| O2 |
Be1 |
O3 |
178.222 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Be |
0.582 |
|
|
|
| 2 |
O |
-0.567 |
|
|
|
| 3 |
O |
-0.567 |
|
|
|
| 4 |
H |
0.276 |
|
|
|
| 5 |
H |
0.276 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
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> (average value of r
2) Å
2
| <r2> |
51.636 |
| (<r2>)1/2 |
7.186 |