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S1C2
Vibrational Frequencies calculated at HF/cc-pVQZ
Geometric Data calculated at HF/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -165.736849 |
Energy at 298.15K | -165.738315 |
HF Energy | -165.736849 |
Nuclear repulsion energy | 49.515468 |
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 HF/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 |
4288 |
3895 |
36.17 |
|
|
|
2 |
A |
779 |
708 |
2.88 |
|
|
|
3 |
A |
555 |
504 |
130.31 |
|
|
|
4 |
A |
334 |
303 |
52.15 |
|
|
|
5 |
A |
177 |
161 |
151.64 |
|
|
|
6 |
B |
4285 |
3892 |
243.46 |
|
|
|
7 |
B |
1599 |
1453 |
460.50 |
|
|
|
8 |
B |
549 |
499 |
388.96 |
|
|
|
9 |
B |
322 |
293 |
94.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6443.9 cm
-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 5853.6 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 HF/cc-pVQZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.016 |
O2 |
0.000 |
1.413 |
-0.046 |
O3 |
0.000 |
-1.413 |
-0.046 |
H4 |
0.510 |
2.055 |
0.399 |
H5 |
-0.510 |
-2.055 |
0.399 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 | | 1.4131 | 1.4131 | 2.1573 | 2.1573 |
O2 | 1.4131 | | 2.8255 | 0.9327 | 3.5329 | O3 | 1.4131 | 2.8255 | | 3.5329 | 0.9327 | H4 | 2.1573 | 0.9327 | 3.5329 | | 4.2341 | H5 | 2.1573 | 3.5329 | 0.9327 | 4.2341 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
132.694 |
|
Be1 |
O3 |
H5 |
132.694 |
O2 |
Be1 |
O3 |
177.577 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.836 |
|
|
|
2 |
O |
-0.663 |
|
|
|
3 |
O |
-0.663 |
|
|
|
4 |
H |
0.245 |
|
|
|
5 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.613 |
1.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.907 |
4.399 |
0.000 |
y |
4.399 |
-15.676 |
0.000 |
z |
0.000 |
0.000 |
-15.425 |
|
Traceless |
| x | y | z |
x |
0.644 |
4.399 |
0.000 |
y |
4.399 |
-0.511 |
0.000 |
z |
0.000 |
0.000 |
-0.133 |
|
Polar |
3z2-r2 | -0.267 |
x2-y2 | 0.770 |
xy | 4.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.444 |
0.093 |
0.000 |
y |
0.093 |
3.276 |
0.000 |
z |
0.000 |
0.000 |
2.437 |
<r2> (average value of r
2) Å
2
<r2> |
50.829 |
(<r2>)1/2 |
7.129 |