Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1991 |
1758 |
82.07 |
|
|
|
2 |
A1 |
1121 |
990 |
42.96 |
|
|
|
3 |
A1 |
841 |
743 |
69.97 |
|
|
|
4 |
A1 |
693 |
612 |
43.67 |
|
|
|
5 |
B1 |
631 |
557 |
8.73 |
|
|
|
6 |
B1 |
250 |
221 |
30.10 |
|
|
|
7 |
B2 |
1178 |
1040 |
139.45 |
|
|
|
8 |
B2 |
571 |
504 |
10.00 |
|
|
|
9 |
B2 |
488 |
431 |
2.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3881.4 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3427.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.261 |
|
|
|
2 |
O |
-0.175 |
|
|
|
3 |
Be |
0.355 |
|
|
|
4 |
O |
-0.220 |
|
|
|
5 |
O |
-0.220 |
|
|
|
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 |
-3.572 |
3.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.262 |
0.000 |
0.000 |
y |
0.000 |
-27.303 |
0.000 |
z |
0.000 |
0.000 |
-17.900 |
|
Traceless |
| x | y | z |
x |
0.340 |
0.000 |
0.000 |
y |
0.000 |
-7.223 |
0.000 |
z |
0.000 |
0.000 |
6.883 |
|
Polar |
3z2-r2 | 13.766 |
x2-y2 | 5.042 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.378 |
0.000 |
0.000 |
y |
0.000 |
1.928 |
0.000 |
z |
0.000 |
0.000 |
5.182 |
<r2> (average value of r
2) Å
2
<r2> |
70.209 |
(<r2>)1/2 |
8.379 |