Vibrational Frequencies calculated at PBE1PBE/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 |
3079 |
3079 |
41.56 |
122.67 |
0.07 |
0.12 |
2 |
A1 |
1499 |
1499 |
0.06 |
3.21 |
0.73 |
0.84 |
3 |
A1 |
1123 |
1123 |
99.33 |
6.24 |
0.14 |
0.25 |
4 |
A1 |
523 |
523 |
4.74 |
1.13 |
0.62 |
0.76 |
5 |
A2 |
1256 |
1256 |
0.00 |
4.41 |
0.75 |
0.86 |
6 |
B1 |
3162 |
3162 |
28.94 |
42.96 |
0.75 |
0.86 |
7 |
B1 |
1166 |
1166 |
14.52 |
0.55 |
0.75 |
0.86 |
8 |
B2 |
1427 |
1427 |
10.33 |
0.75 |
0.75 |
0.86 |
9 |
B2 |
1100 |
1100 |
259.09 |
2.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7167.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7167.8 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 PBE1PBE/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.648 |
|
|
|
2 |
H |
-0.188 |
|
|
|
3 |
H |
-0.188 |
|
|
|
4 |
F |
-0.636 |
|
|
|
5 |
F |
-0.636 |
|
|
|
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 |
1.939 |
1.939 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.345 |
0.000 |
0.000 |
y |
0.000 |
-19.144 |
0.000 |
z |
0.000 |
0.000 |
-15.429 |
|
Traceless |
| x | y | z |
x |
1.942 |
0.000 |
0.000 |
y |
0.000 |
-3.757 |
0.000 |
z |
0.000 |
0.000 |
1.816 |
|
Polar |
3z2-r2 | 3.631 |
x2-y2 | 3.799 |
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 |
2.533 |
0.000 |
0.000 |
y |
0.000 |
2.833 |
0.000 |
z |
0.000 |
0.000 |
2.664 |
<r2> (average value of r
2) Å
2
<r2> |
39.523 |
(<r2>)1/2 |
6.287 |