Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
2177 |
2079 |
23.86 |
|
|
|
2 |
A1 |
1202 |
1148 |
56.29 |
|
|
|
3 |
A1 |
1036 |
989 |
33.87 |
|
|
|
4 |
E |
2319 |
2214 |
26.32 |
|
|
|
5 |
E |
2319 |
2214 |
26.32 |
|
|
|
6 |
E |
1088 |
1038 |
0.60 |
|
|
|
7 |
E |
1088 |
1038 |
0.60 |
|
|
|
8 |
E |
935 |
893 |
1.76 |
|
|
|
9 |
E |
935 |
893 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6549.6 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 6252.9 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.250 |
|
|
|
2 |
F |
-0.167 |
|
|
|
3 |
H |
0.139 |
|
|
|
4 |
H |
0.139 |
|
|
|
5 |
H |
0.139 |
|
|
|
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 |
-1.598 |
1.598 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.570 |
0.000 |
0.000 |
y |
0.000 |
-11.570 |
0.000 |
z |
0.000 |
0.000 |
-12.091 |
|
Traceless |
| x | y | z |
x |
0.261 |
0.000 |
0.000 |
y |
0.000 |
0.261 |
0.000 |
z |
0.000 |
0.000 |
-0.521 |
|
Polar |
3z2-r2 | -1.042 |
x2-y2 | 0.000 |
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 |
2.071 |
0.000 |
0.000 |
y |
0.000 |
2.071 |
0.000 |
z |
0.000 |
0.000 |
2.070 |
<r2> (average value of r
2) Å
2
<r2> |
20.763 |
(<r2>)1/2 |
4.557 |