Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3033 |
3024 |
37.58 |
74.49 |
0.19 |
0.33 |
2 |
A1 |
1077 |
1074 |
89.47 |
3.51 |
0.01 |
0.02 |
3 |
A1 |
660 |
658 |
9.92 |
2.43 |
0.36 |
0.53 |
4 |
E |
1336 |
1332 |
33.42 |
3.19 |
0.75 |
0.86 |
4 |
E |
1336 |
1332 |
33.42 |
3.18 |
0.75 |
0.86 |
5 |
E |
1064 |
1061 |
284.67 |
2.01 |
0.75 |
0.86 |
5 |
E |
1064 |
1061 |
284.69 |
2.01 |
0.75 |
0.86 |
6 |
E |
477 |
476 |
1.13 |
1.22 |
0.75 |
0.86 |
6 |
E |
477 |
476 |
1.13 |
1.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5263.2 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 5247.4 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.461 |
|
|
|
2 |
H |
0.011 |
|
|
|
3 |
F |
-0.157 |
|
|
|
4 |
F |
-0.157 |
|
|
|
5 |
F |
-0.157 |
|
|
|
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 |
1.508 |
1.508 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.160 |
0.000 |
0.000 |
y |
0.000 |
-22.160 |
0.000 |
z |
0.000 |
0.000 |
-18.785 |
|
Traceless |
| x | y | z |
x |
-1.687 |
0.000 |
0.000 |
y |
0.000 |
-1.687 |
0.000 |
z |
0.000 |
0.000 |
3.375 |
|
Polar |
3z2-r2 | 6.750 |
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 |
2.495 |
0.000 |
0.000 |
y |
0.000 |
2.495 |
0.000 |
z |
0.000 |
0.000 |
2.261 |
<r2> (average value of r
2) Å
2
<r2> |
60.135 |
(<r2>)1/2 |
7.755 |