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 |
A' |
3011 |
3002 |
28.74 |
|
|
|
2 |
A' |
1111 |
1107 |
81.01 |
|
|
|
3 |
A' |
958 |
955 |
6.38 |
|
|
|
4 |
A' |
522 |
521 |
2.96 |
|
|
|
5 |
A" |
1279 |
1275 |
33.08 |
|
|
|
6 |
A" |
1109 |
1106 |
237.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3995.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 3983.0 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 |
0.234 |
|
|
|
2 |
H |
0.053 |
|
|
|
3 |
F |
-0.143 |
|
|
|
4 |
F |
-0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.717 |
1.040 |
0.000 |
1.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.543 |
-0.917 |
0.000 |
y |
-0.917 |
-14.977 |
0.000 |
z |
0.000 |
0.000 |
-17.370 |
|
Traceless |
| x | y | z |
x |
0.630 |
-0.917 |
0.000 |
y |
-0.917 |
1.479 |
0.000 |
z |
0.000 |
0.000 |
-2.110 |
|
Polar |
3z2-r2 | -4.219 |
x2-y2 | -0.566 |
xy | -0.917 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.828 |
-0.237 |
0.000 |
y |
-0.237 |
2.202 |
0.000 |
z |
0.000 |
0.000 |
2.516 |
<r2> (average value of r
2) Å
2
<r2> |
37.159 |
(<r2>)1/2 |
6.096 |