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 |
3574 |
3156 |
22.84 |
|
|
|
2 |
A1 |
1994 |
1761 |
188.43 |
|
|
|
3 |
A1 |
1775 |
1568 |
0.14 |
|
|
|
4 |
A1 |
1236 |
1092 |
60.31 |
|
|
|
5 |
A1 |
1175 |
1037 |
0.66 |
|
|
|
6 |
A1 |
881 |
778 |
19.36 |
|
|
|
7 |
A1 |
709 |
626 |
0.81 |
|
|
|
8 |
A2 |
887 |
783 |
0.00 |
|
|
|
9 |
A2 |
554 |
489 |
0.00 |
|
|
|
10 |
B1 |
762 |
673 |
24.49 |
|
|
|
11 |
B1 |
638 |
564 |
18.76 |
|
|
|
12 |
B1 |
239 |
212 |
0.24 |
|
|
|
13 |
B2 |
3536 |
3123 |
51.25 |
|
|
|
14 |
B2 |
1456 |
1286 |
3.75 |
|
|
|
15 |
B2 |
1137 |
1004 |
4.46 |
|
|
|
16 |
B2 |
1077 |
951 |
51.35 |
|
|
|
17 |
B2 |
918 |
810 |
0.73 |
|
|
|
18 |
B2 |
478 |
422 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11513.2 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 10167.3 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 |
0.284 |
|
|
|
2 |
O |
-0.193 |
|
|
|
3 |
O |
-0.137 |
|
|
|
4 |
O |
-0.137 |
|
|
|
5 |
C |
-0.026 |
|
|
|
6 |
C |
-0.026 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.117 |
|
|
|
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 |
-2.967 |
2.967 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.615 |
0.000 |
0.000 |
y |
0.000 |
-30.429 |
0.000 |
z |
0.000 |
0.000 |
-30.283 |
|
Traceless |
| x | y | z |
x |
0.740 |
0.000 |
0.000 |
y |
0.000 |
-0.480 |
0.000 |
z |
0.000 |
0.000 |
-0.261 |
|
Polar |
3z2-r2 | -0.522 |
x2-y2 | 0.813 |
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 |
0.797 |
0.000 |
0.000 |
y |
0.000 |
3.431 |
0.000 |
z |
0.000 |
0.000 |
5.376 |
<r2> (average value of r
2) Å
2
<r2> |
119.024 |
(<r2>)1/2 |
10.910 |