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 |
A' |
2668 |
2562 |
93.72 |
199.78 |
0.36 |
0.53 |
2 |
A' |
1977 |
1899 |
93.40 |
18.59 |
0.53 |
0.69 |
3 |
A' |
1116 |
1072 |
40.62 |
13.03 |
0.70 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 2880.7 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2766.6 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 |
0.048 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
O |
-0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.962 |
1.314 |
0.000 |
1.628 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.247 |
-1.079 |
0.000 |
y |
-1.079 |
-11.425 |
0.000 |
z |
0.000 |
0.000 |
-10.757 |
|
Traceless |
| x | y | z |
x |
-0.156 |
-1.079 |
0.000 |
y |
-1.079 |
-0.423 |
0.000 |
z |
0.000 |
0.000 |
0.579 |
|
Polar |
3z2-r2 | 1.157 |
x2-y2 | 0.178 |
xy | -1.079 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.846 |
-0.331 |
0.000 |
y |
-0.331 |
2.612 |
0.000 |
z |
0.000 |
0.000 |
1.222 |
<r2> (average value of r
2) Å
2
<r2> |
14.056 |
(<r2>)1/2 |
3.749 |