Vibrational Frequencies calculated at PBEPBE/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 |
3132 |
3110 |
5.81 |
|
|
|
2 |
A1 |
1722 |
1710 |
279.96 |
|
|
|
3 |
A1 |
1358 |
1349 |
1.59 |
|
|
|
4 |
A1 |
914 |
908 |
65.47 |
|
|
|
5 |
A1 |
535 |
531 |
3.80 |
|
|
|
6 |
A2 |
692 |
687 |
0.00 |
|
|
|
7 |
B1 |
768 |
763 |
70.53 |
|
|
|
8 |
B1 |
616 |
611 |
0.02 |
|
|
|
9 |
B2 |
3232 |
3210 |
0.14 |
|
|
|
10 |
B2 |
1265 |
1257 |
218.02 |
|
|
|
11 |
B2 |
924 |
918 |
20.08 |
|
|
|
12 |
B2 |
426 |
423 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7792.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 7738.5 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.355 |
|
|
|
2 |
C |
0.309 |
|
|
|
3 |
H |
0.132 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
F |
-0.109 |
|
|
|
6 |
F |
-0.109 |
|
|
|
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 |
1.036 |
1.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.610 |
0.000 |
0.000 |
y |
0.000 |
-21.809 |
0.000 |
z |
0.000 |
0.000 |
-20.563 |
|
Traceless |
| x | y | z |
x |
-1.424 |
0.000 |
0.000 |
y |
0.000 |
-0.223 |
0.000 |
z |
0.000 |
0.000 |
1.647 |
|
Polar |
3z2-r2 | 3.294 |
x2-y2 | -0.801 |
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 |
2.475 |
0.000 |
0.000 |
y |
0.000 |
3.697 |
0.000 |
z |
0.000 |
0.000 |
5.125 |
<r2> (average value of r
2) Å
2
<r2> |
64.533 |
(<r2>)1/2 |
8.033 |