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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 | -166.036030 |
Energy at 298.15K | -166.037498 |
HF Energy | -165.634479 |
Nuclear repulsion energy | 48.583838 |
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 |
3914 |
3914 |
|
|
|
|
2 |
A |
734 |
734 |
|
|
|
|
3 |
A |
583 |
583 |
|
|
|
|
4 |
A |
296 |
296 |
|
|
|
|
5 |
A |
240 |
240 |
|
|
|
|
6 |
B |
3912 |
3912 |
|
|
|
|
7 |
B |
1540 |
1540 |
|
|
|
|
8 |
B |
577 |
577 |
|
|
|
|
9 |
B |
290 |
290 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6042.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6042.9 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 ROMP2/6-31G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.024 |
O2 |
0.000 |
1.440 |
-0.056 |
O3 |
0.000 |
-1.440 |
-0.056 |
H4 |
0.573 |
1.986 |
0.494 |
H5 |
-0.573 |
-1.986 |
0.494 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4402 | 1.4402 | 2.1310 | 2.1310 |
O2 | 1.4402 | | 2.8798 | 0.9637 | 3.5167 | O3 | 1.4402 | 2.8798 | | 3.5167 | 0.9637 | H4 | 2.1310 | 0.9637 | 3.5167 | | 4.1339 | H5 | 2.1310 | 3.5167 | 0.9637 | 4.1339 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
123.653 |
|
Be1 |
O3 |
H5 |
123.653 |
O2 |
Be1 |
O3 |
177.511 |
|
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 |
0.539 |
|
|
|
2 |
O |
-0.715 |
|
|
|
3 |
O |
-0.715 |
|
|
|
4 |
H |
0.445 |
|
|
|
5 |
H |
0.445 |
|
|
|
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> |
51.839 |
(<r2>)1/2 |
7.200 |