Vibrational Frequencies calculated at HSEh1PBE/6-311G*
| 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 |
3343 |
3208 |
0.12 |
|
|
|
| 2 |
A1 |
1969 |
1890 |
666.69 |
|
|
|
| 3 |
A1 |
1699 |
1630 |
2.60 |
|
|
|
| 4 |
A1 |
1210 |
1161 |
165.67 |
|
|
|
| 5 |
A1 |
1138 |
1092 |
6.71 |
|
|
|
| 6 |
A1 |
922 |
885 |
26.98 |
|
|
|
| 7 |
A1 |
752 |
722 |
3.45 |
|
|
|
| 8 |
A2 |
821 |
788 |
0.00 |
|
|
|
| 9 |
A2 |
585 |
562 |
0.00 |
|
|
|
| 10 |
B1 |
793 |
761 |
2.94 |
|
|
|
| 11 |
B1 |
719 |
690 |
92.25 |
|
|
|
| 12 |
B1 |
245 |
235 |
0.89 |
|
|
|
| 13 |
B2 |
3317 |
3183 |
6.63 |
|
|
|
| 14 |
B2 |
1383 |
1327 |
42.05 |
|
|
|
| 15 |
B2 |
1119 |
1074 |
105.71 |
|
|
|
| 16 |
B2 |
1052 |
1009 |
31.74 |
|
|
|
| 17 |
B2 |
915 |
878 |
0.13 |
|
|
|
| 18 |
B2 |
536 |
514 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11259.2 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10804.3 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.499 |
|
|
|
| 2 |
O |
-0.320 |
|
|
|
| 3 |
O |
-0.252 |
|
|
|
| 4 |
O |
-0.252 |
|
|
|
| 5 |
C |
-0.092 |
|
|
|
| 6 |
C |
-0.092 |
|
|
|
| 7 |
H |
0.254 |
|
|
|
| 8 |
H |
0.254 |
|
|
|
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 |
-4.610 |
4.610 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.904 |
0.000 |
0.000 |
| y |
0.000 |
-32.355 |
0.000 |
| z |
0.000 |
0.000 |
-33.002 |
|
| Traceless |
| | x | y | z |
| x |
-0.225 |
0.000 |
0.000 |
| y |
0.000 |
0.598 |
0.000 |
| z |
0.000 |
0.000 |
-0.373 |
|
| Polar |
| 3z2-r2 | -0.745 |
| x2-y2 | -0.549 |
| 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 |
2.933 |
0.000 |
0.000 |
| y |
0.000 |
5.504 |
0.000 |
| z |
0.000 |
0.000 |
7.031 |
<r2> (average value of r
2) Å
2
| <r2> |
113.428 |
| (<r2>)1/2 |
10.650 |