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S1C2
Vibrational Frequencies calculated at ROMP2/6-31G**
Geometric Data calculated at ROMP2/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROMP2/6-31G**
| hartrees |
Energy at 0K | -166.060787 |
Energy at 298.15K | -166.062267 |
HF Energy | -165.649885 |
Nuclear repulsion energy | 48.706432 |
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 ROMP2/6-31G**
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 |
4037 |
4037 |
|
|
|
|
2 |
A |
737 |
737 |
|
|
|
|
3 |
A |
586 |
586 |
|
|
|
|
4 |
A |
296 |
296 |
|
|
|
|
5 |
A |
238 |
238 |
|
|
|
|
6 |
B |
4035 |
4035 |
|
|
|
|
7 |
B |
1546 |
1546 |
|
|
|
|
8 |
B |
575 |
575 |
|
|
|
|
9 |
B |
292 |
292 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6170.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6170.8 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 ROMP2/6-31G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.027 |
O2 |
0.000 |
1.438 |
-0.056 |
O3 |
0.000 |
-1.438 |
-0.056 |
H4 |
0.560 |
1.980 |
0.499 |
H5 |
-0.560 |
-1.980 |
0.499 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4385 | 1.4385 | 2.1239 | 2.1239 |
O2 | 1.4385 | | 2.8764 | 0.9564 | 3.5081 | O3 | 1.4385 | 2.8764 | | 3.5081 | 0.9564 | H4 | 2.1239 | 0.9564 | 3.5081 | | 4.1158 | H5 | 2.1239 | 3.5081 | 0.9564 | 4.1158 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
123.710 |
|
Be1 |
O3 |
H5 |
123.710 |
O2 |
Be1 |
O3 |
177.673 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.528 |
|
|
|
2 |
O |
-0.601 |
|
|
|
3 |
O |
-0.601 |
|
|
|
4 |
H |
0.337 |
|
|
|
5 |
H |
0.337 |
|
|
|
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> |
51.677 |
(<r2>)1/2 |
7.189 |