Vibrational Frequencies calculated at PBEPBE/6-31G**
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 |
2952 |
2911 |
34.80 |
122.54 |
0.03 |
0.06 |
2 |
A1 |
1471 |
1451 |
7.13 |
7.14 |
0.71 |
0.83 |
3 |
A1 |
1073 |
1058 |
85.22 |
3.90 |
0.60 |
0.75 |
4 |
E |
3030 |
2989 |
50.72 |
58.28 |
0.75 |
0.86 |
4 |
E |
3030 |
2989 |
50.72 |
58.28 |
0.75 |
0.86 |
5 |
E |
1455 |
1435 |
1.58 |
19.15 |
0.75 |
0.86 |
5 |
E |
1455 |
1435 |
1.58 |
19.15 |
0.75 |
0.86 |
6 |
E |
1163 |
1147 |
0.19 |
7.09 |
0.75 |
0.86 |
6 |
E |
1163 |
1147 |
0.19 |
7.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8395.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8280.5 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.060 |
|
|
|
2 |
F |
-0.285 |
|
|
|
3 |
H |
0.115 |
|
|
|
4 |
H |
0.115 |
|
|
|
5 |
H |
0.115 |
|
|
|
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 |
-1.580 |
1.580 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.741 |
0.000 |
0.000 |
y |
0.000 |
-11.741 |
0.000 |
z |
0.000 |
0.000 |
-11.985 |
|
Traceless |
| x | y | z |
x |
0.122 |
0.000 |
0.000 |
y |
0.000 |
0.122 |
0.000 |
z |
0.000 |
0.000 |
-0.244 |
|
Polar |
3z2-r2 | -0.488 |
x2-y2 | 0.000 |
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 |
1.995 |
0.000 |
0.000 |
y |
0.000 |
1.995 |
0.000 |
z |
0.000 |
0.000 |
2.012 |
<r2> (average value of r
2) Å
2
<r2> |
21.210 |
(<r2>)1/2 |
4.605 |