Vibrational Frequencies calculated at mPW1PW91/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 |
A' |
3161 |
3161 |
18.68 |
92.59 |
0.20 |
0.33 |
2 |
A' |
1175 |
1175 |
95.32 |
5.18 |
0.23 |
0.38 |
3 |
A' |
981 |
981 |
5.93 |
0.82 |
0.75 |
0.86 |
4 |
A' |
543 |
543 |
4.15 |
0.98 |
0.66 |
0.79 |
5 |
A" |
1322 |
1322 |
65.02 |
1.65 |
0.75 |
0.86 |
6 |
A" |
1192 |
1192 |
241.66 |
3.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4186.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4186.5 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.175 |
|
|
|
2 |
H |
-0.192 |
|
|
|
3 |
F |
-0.491 |
|
|
|
4 |
F |
-0.491 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.722 |
1.195 |
0.000 |
1.396 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.511 |
-1.015 |
0.000 |
y |
-1.015 |
-14.968 |
0.000 |
z |
0.000 |
0.000 |
-17.610 |
|
Traceless |
| x | y | z |
x |
0.779 |
-1.015 |
0.000 |
y |
-1.015 |
1.593 |
0.000 |
z |
0.000 |
0.000 |
-2.371 |
|
Polar |
3z2-r2 | -4.742 |
x2-y2 | -0.543 |
xy | -1.015 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.278 |
-0.111 |
0.000 |
y |
-0.111 |
2.555 |
0.000 |
z |
0.000 |
0.000 |
2.771 |
<r2> (average value of r
2) Å
2
<r2> |
36.543 |
(<r2>)1/2 |
6.045 |