Vibrational Frequencies calculated at B3LYPultrafine/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 |
A' |
3089 |
2981 |
34.17 |
77.61 |
0.25 |
0.41 |
2 |
A' |
1196 |
1154 |
75.96 |
5.37 |
0.11 |
0.19 |
3 |
A' |
1007 |
971 |
12.18 |
4.18 |
0.49 |
0.66 |
4 |
A' |
550 |
530 |
3.41 |
1.15 |
0.72 |
0.83 |
5 |
A" |
1360 |
1312 |
80.57 |
3.04 |
0.75 |
0.86 |
6 |
A" |
1213 |
1171 |
167.59 |
4.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4207.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4059.9 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.011 |
|
|
|
2 |
H |
0.119 |
|
|
|
3 |
F |
-0.054 |
|
|
|
4 |
F |
-0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.624 |
0.966 |
0.000 |
1.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.950 |
-0.810 |
0.000 |
y |
-0.810 |
-14.510 |
0.000 |
z |
0.000 |
0.000 |
-16.791 |
|
Traceless |
| x | y | z |
x |
0.701 |
-0.810 |
0.000 |
y |
-0.810 |
1.360 |
0.000 |
z |
0.000 |
0.000 |
-2.061 |
|
Polar |
3z2-r2 | -4.122 |
x2-y2 | -0.440 |
xy | -0.810 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.672 |
-0.263 |
0.000 |
y |
-0.263 |
2.036 |
0.000 |
z |
0.000 |
0.000 |
2.257 |
<r2> (average value of r
2) Å
2
<r2> |
35.997 |
(<r2>)1/2 |
6.000 |