Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
| 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' |
2692 |
2590 |
82.22 |
227.69 |
0.37 |
0.54 |
| 2 |
A' |
1964 |
1889 |
101.29 |
17.88 |
0.61 |
0.76 |
| 3 |
A' |
1104 |
1062 |
38.75 |
5.71 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 2880.3 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2770.3 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.121 |
|
|
|
| 2 |
H |
0.360 |
|
|
|
| 3 |
O |
-0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.963 |
1.338 |
0.000 |
1.648 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.514 |
-1.164 |
0.000 |
| y |
-1.164 |
-11.646 |
0.000 |
| z |
0.000 |
0.000 |
-10.976 |
|
| Traceless |
| | x | y | z |
| x |
-0.203 |
-1.164 |
0.000 |
| y |
-1.164 |
-0.401 |
0.000 |
| z |
0.000 |
0.000 |
0.604 |
|
| Polar |
| 3z2-r2 | 1.208 |
| x2-y2 | 0.132 |
| xy | -1.164 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.604 |
-0.187 |
0.000 |
| y |
-0.187 |
3.151 |
0.000 |
| z |
0.000 |
0.000 |
1.930 |
<r2> (average value of r
2) Å
2
| <r2> |
14.190 |
| (<r2>)1/2 |
3.767 |