Vibrational Frequencies calculated at PBE1PBE/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 |
3130 |
2992 |
31.28 |
105.45 |
0.11 |
0.20 |
2 |
A1 |
1564 |
1495 |
0.57 |
9.89 |
0.74 |
0.85 |
3 |
A1 |
1078 |
1031 |
83.25 |
5.92 |
0.19 |
0.32 |
4 |
A1 |
482 |
461 |
8.47 |
2.71 |
0.73 |
0.85 |
5 |
A2 |
1256 |
1201 |
0.00 |
16.40 |
0.75 |
0.86 |
6 |
B1 |
3219 |
3077 |
44.02 |
44.92 |
0.75 |
0.86 |
7 |
B1 |
1152 |
1101 |
15.24 |
3.91 |
0.75 |
0.86 |
8 |
B2 |
1474 |
1409 |
23.16 |
6.29 |
0.75 |
0.86 |
9 |
B2 |
1102 |
1053 |
179.76 |
4.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7228.1 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 6909.4 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.294 |
|
|
|
2 |
H |
0.180 |
|
|
|
3 |
H |
0.180 |
|
|
|
4 |
F |
-0.327 |
|
|
|
5 |
F |
-0.327 |
|
|
|
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 |
2.349 |
2.349 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.984 |
0.000 |
0.000 |
y |
0.000 |
-19.501 |
0.000 |
z |
0.000 |
0.000 |
-14.866 |
|
Traceless |
| x | y | z |
x |
2.200 |
0.000 |
0.000 |
y |
0.000 |
-4.577 |
0.000 |
z |
0.000 |
0.000 |
2.377 |
|
Polar |
3z2-r2 | 4.754 |
x2-y2 | 4.517 |
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 |
1.622 |
0.000 |
0.000 |
y |
0.000 |
1.923 |
0.000 |
z |
0.000 |
0.000 |
1.705 |
<r2> (average value of r
2) Å
2
<r2> |
40.869 |
(<r2>)1/2 |
6.393 |