Vibrational Frequencies calculated at BLYP/6-311+G(3df,2p)
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' |
3015 |
2998 |
18.98 |
95.61 |
0.25 |
0.40 |
2 |
A' |
1107 |
1101 |
85.01 |
5.93 |
0.23 |
0.37 |
3 |
A' |
950 |
945 |
4.56 |
1.22 |
0.49 |
0.66 |
4 |
A' |
521 |
518 |
3.10 |
1.36 |
0.64 |
0.78 |
5 |
A" |
1273 |
1266 |
25.18 |
2.44 |
0.75 |
0.86 |
6 |
A" |
1099 |
1093 |
269.47 |
3.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3982.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3960.5 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 BLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.326 |
|
|
|
2 |
H |
0.176 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
F |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.757 |
1.126 |
0.000 |
1.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.774 |
-1.033 |
0.000 |
y |
-1.033 |
-15.316 |
0.000 |
z |
0.000 |
0.000 |
-17.859 |
|
Traceless |
| x | y | z |
x |
0.814 |
-1.033 |
0.000 |
y |
-1.033 |
1.500 |
0.000 |
z |
0.000 |
0.000 |
-2.314 |
|
Polar |
3z2-r2 | -4.628 |
x2-y2 | -0.458 |
xy | -1.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.288 |
-0.114 |
0.000 |
y |
-0.114 |
2.638 |
0.000 |
z |
0.000 |
0.000 |
2.961 |
<r2> (average value of r
2) Å
2
<r2> |
37.291 |
(<r2>)1/2 |
6.107 |