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S1C2
Vibrational Frequencies calculated at ROMP2/3-21G
Geometric Data calculated at ROMP2/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROMP2/3-21G
| hartrees |
Energy at 0K | -165.007617 |
Energy at 298.15K | -165.008862 |
HF Energy | -164.743065 |
Nuclear repulsion energy | 48.521772 |
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 ROMP2/3-21G
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 |
3801 |
3801 |
|
|
|
|
2 |
A |
813 |
813 |
|
|
|
|
3 |
A |
494 |
494 |
|
|
|
|
4 |
A |
257 |
257 |
|
|
|
|
5 |
A |
231 |
231 |
|
|
|
|
6 |
B |
3799 |
3799 |
|
|
|
|
7 |
B |
1696 |
1696 |
|
|
|
|
8 |
B |
432 |
432 |
|
|
|
|
9 |
B |
260 |
260 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5891.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5891.5 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 ROMP2/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.062 |
O2 |
0.000 |
1.433 |
-0.050 |
O3 |
0.000 |
-1.433 |
-0.050 |
H4 |
0.363 |
2.129 |
0.523 |
H5 |
-0.363 |
-2.129 |
0.523 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4326 | 1.4326 | 2.2372 | 2.2372 |
O2 | 1.4326 | | 2.8651 | 0.9721 | 3.6252 | O3 | 1.4326 | 2.8651 | | 3.6252 | 0.9721 | H4 | 2.2372 | 0.9721 | 3.6252 | | 4.3188 | H5 | 2.2372 | 3.6252 | 0.9721 | 4.3188 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
136.131 |
|
Be1 |
O3 |
H5 |
136.131 |
O2 |
Be1 |
O3 |
179.054 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.803 |
|
|
|
2 |
O |
-0.802 |
|
|
|
3 |
O |
-0.802 |
|
|
|
4 |
H |
0.400 |
|
|
|
5 |
H |
0.400 |
|
|
|
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> |
51.919 |
(<r2>)1/2 |
7.205 |