Vibrational Frequencies calculated at PBEPBEultrafine/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 |
2955 |
2935 |
48.44 |
125.08 |
0.09 |
0.16 |
2 |
A1 |
1475 |
1464 |
0.43 |
5.03 |
0.68 |
0.81 |
3 |
A1 |
1081 |
1073 |
90.37 |
3.65 |
0.30 |
0.46 |
4 |
A1 |
509 |
506 |
3.44 |
1.77 |
0.69 |
0.82 |
5 |
A2 |
1221 |
1213 |
0.00 |
8.05 |
0.75 |
0.86 |
6 |
B1 |
3022 |
3001 |
49.52 |
50.76 |
0.75 |
0.86 |
7 |
B1 |
1144 |
1136 |
15.12 |
1.87 |
0.75 |
0.86 |
8 |
B2 |
1404 |
1394 |
13.91 |
2.87 |
0.75 |
0.86 |
9 |
B2 |
1048 |
1041 |
232.34 |
2.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6929.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6881.5 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
H |
0.033 |
|
|
|
3 |
H |
0.033 |
|
|
|
4 |
F |
-0.177 |
|
|
|
5 |
F |
-0.177 |
|
|
|
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 |
1.731 |
1.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.393 |
0.000 |
0.000 |
y |
0.000 |
-18.690 |
0.000 |
z |
0.000 |
0.000 |
-15.340 |
|
Traceless |
| x | y | z |
x |
1.622 |
0.000 |
0.000 |
y |
0.000 |
-3.324 |
0.000 |
z |
0.000 |
0.000 |
1.702 |
|
Polar |
3z2-r2 | 3.404 |
x2-y2 | 3.297 |
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 |
2.226 |
0.000 |
0.000 |
y |
0.000 |
2.484 |
0.000 |
z |
0.000 |
0.000 |
2.345 |
<r2> (average value of r
2) Å
2
<r2> |
39.830 |
(<r2>)1/2 |
6.311 |