Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
3151 |
3115 |
7.43 |
|
|
|
2 |
A1 |
1725 |
1706 |
288.70 |
|
|
|
3 |
A1 |
1363 |
1347 |
2.18 |
|
|
|
4 |
A1 |
905 |
894 |
72.56 |
|
|
|
5 |
A1 |
522 |
516 |
4.40 |
|
|
|
6 |
A2 |
686 |
679 |
0.00 |
|
|
|
7 |
B1 |
772 |
764 |
87.00 |
|
|
|
8 |
B1 |
592 |
585 |
0.12 |
|
|
|
9 |
B2 |
3254 |
3217 |
0.54 |
|
|
|
10 |
B2 |
1253 |
1239 |
264.75 |
|
|
|
11 |
B2 |
922 |
912 |
21.57 |
|
|
|
12 |
B2 |
420 |
415 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7782.3 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7693.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
C |
0.447 |
|
|
|
3 |
H |
0.179 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
F |
-0.255 |
|
|
|
6 |
F |
-0.255 |
|
|
|
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 |
1.333 |
1.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.023 |
0.000 |
0.000 |
y |
0.000 |
-22.351 |
0.000 |
z |
0.000 |
0.000 |
-20.774 |
|
Traceless |
| x | y | z |
x |
-1.460 |
0.000 |
0.000 |
y |
0.000 |
-0.452 |
0.000 |
z |
0.000 |
0.000 |
1.913 |
|
Polar |
3z2-r2 | 3.825 |
x2-y2 | -0.672 |
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 |
2.843 |
0.000 |
0.000 |
y |
0.000 |
3.738 |
0.000 |
z |
0.000 |
0.000 |
5.433 |
<r2> (average value of r
2) Å
2
<r2> |
65.416 |
(<r2>)1/2 |
8.088 |