Vibrational Frequencies calculated at HSEh1PBE/daug-cc-pVDZ
| 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 |
3348 |
3348 |
0.63 |
|
|
|
| 2 |
A1 |
1932 |
1932 |
713.22 |
|
|
|
| 3 |
A1 |
1695 |
1695 |
5.83 |
|
|
|
| 4 |
A1 |
1201 |
1201 |
158.97 |
|
|
|
| 5 |
A1 |
1126 |
1126 |
10.46 |
|
|
|
| 6 |
A1 |
917 |
917 |
32.02 |
|
|
|
| 7 |
A1 |
748 |
748 |
3.67 |
|
|
|
| 8 |
A2 |
834 |
834 |
0.00 |
|
|
|
| 9 |
A2 |
586 |
586 |
0.00 |
|
|
|
| 10 |
B1 |
788 |
788 |
0.87 |
|
|
|
| 11 |
B1 |
725 |
725 |
89.54 |
|
|
|
| 12 |
B1 |
248 |
248 |
0.43 |
|
|
|
| 13 |
B2 |
3321 |
3321 |
11.20 |
|
|
|
| 14 |
B2 |
1368 |
1368 |
33.67 |
|
|
|
| 15 |
B2 |
1110 |
1110 |
98.97 |
|
|
|
| 16 |
B2 |
1061 |
1061 |
23.24 |
|
|
|
| 17 |
B2 |
909 |
909 |
0.61 |
|
|
|
| 18 |
B2 |
526 |
526 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11221.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11221.4 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/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.463 |
|
|
|
| 2 |
O |
-1.089 |
|
|
|
| 3 |
O |
-0.413 |
|
|
|
| 4 |
O |
-0.413 |
|
|
|
| 5 |
C |
1.510 |
|
|
|
| 6 |
C |
1.510 |
|
|
|
| 7 |
H |
-0.784 |
|
|
|
| 8 |
H |
-0.784 |
|
|
|
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 |
-4.635 |
4.635 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.315 |
0.000 |
0.000 |
| y |
0.000 |
-32.479 |
0.000 |
| z |
0.000 |
0.000 |
-33.927 |
|
| Traceless |
| | x | y | z |
| x |
-0.112 |
0.000 |
0.000 |
| y |
0.000 |
1.141 |
0.000 |
| z |
0.000 |
0.000 |
-1.030 |
|
| Polar |
| 3z2-r2 | -2.059 |
| x2-y2 | -0.835 |
| 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 |
4.413 |
0.000 |
0.000 |
| y |
0.000 |
6.659 |
0.000 |
| z |
0.000 |
0.000 |
8.387 |
<r2> (average value of r
2) Å
2
| <r2> |
114.352 |
| (<r2>)1/2 |
10.694 |