Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
| 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' |
2734 |
2611 |
79.18 |
187.97 |
0.47 |
0.64 |
| 2 |
A' |
1972 |
1883 |
99.33 |
21.32 |
0.46 |
0.63 |
| 3 |
A' |
1116 |
1065 |
38.35 |
7.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2910.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2779.1 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.069 |
|
|
|
| 2 |
H |
0.150 |
|
|
|
| 3 |
O |
-0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.049 |
1.443 |
0.000 |
1.784 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.533 |
-1.201 |
0.000 |
| y |
-1.201 |
-11.729 |
0.000 |
| z |
0.000 |
0.000 |
-10.979 |
|
| Traceless |
| | x | y | z |
| x |
-0.179 |
-1.201 |
0.000 |
| y |
-1.201 |
-0.473 |
0.000 |
| z |
0.000 |
0.000 |
0.652 |
|
| Polar |
| 3z2-r2 | 1.304 |
| x2-y2 | 0.196 |
| xy | -1.201 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.094 |
-0.203 |
0.000 |
| y |
-0.203 |
3.007 |
0.000 |
| z |
0.000 |
0.000 |
1.393 |
<r2> (average value of r
2) Å
2
| <r2> |
14.290 |
| (<r2>)1/2 |
3.780 |