Vibrational Frequencies calculated at HSEh1PBE/TZVP
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 |
2584 |
87.87 |
205.58 |
0.40 |
0.57 |
2 |
A' |
1975 |
1896 |
104.41 |
20.15 |
0.51 |
0.67 |
3 |
A' |
1117 |
1072 |
34.35 |
14.12 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2891.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2776.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.066 |
|
|
|
2 |
H |
0.114 |
|
|
|
3 |
O |
-0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.012 |
1.373 |
0.000 |
1.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.460 |
-1.130 |
0.000 |
y |
-1.130 |
-11.707 |
0.000 |
z |
0.000 |
0.000 |
-10.874 |
|
Traceless |
| x | y | z |
x |
-0.169 |
-1.130 |
0.000 |
y |
-1.130 |
-0.540 |
0.000 |
z |
0.000 |
0.000 |
0.710 |
|
Polar |
3z2-r2 | 1.419 |
x2-y2 | 0.247 |
xy | -1.130 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.019 |
-0.308 |
0.000 |
y |
-0.308 |
2.909 |
0.000 |
z |
0.000 |
0.000 |
1.343 |
<r2> (average value of r
2) Å
2
<r2> |
14.177 |
(<r2>)1/2 |
3.765 |