Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3332 |
3203 |
1.12 |
|
|
|
2 |
A' |
3213 |
3089 |
6.64 |
|
|
|
3 |
A' |
1758 |
1691 |
171.60 |
|
|
|
4 |
A' |
1379 |
1325 |
6.04 |
|
|
|
5 |
A' |
1224 |
1176 |
208.53 |
|
|
|
6 |
A' |
962 |
925 |
32.00 |
|
|
|
7 |
A' |
707 |
680 |
48.17 |
|
|
|
8 |
A' |
436 |
419 |
1.13 |
|
|
|
9 |
A' |
375 |
360 |
0.10 |
|
|
|
10 |
A" |
846 |
814 |
59.13 |
|
|
|
11 |
A" |
724 |
696 |
0.15 |
|
|
|
12 |
A" |
548 |
527 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7751.2 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 7452.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.059 |
|
|
|
2 |
C |
-0.022 |
|
|
|
3 |
F |
-0.132 |
|
|
|
4 |
Cl |
-0.047 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.989 |
0.680 |
0.000 |
1.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.513 |
-1.135 |
0.000 |
y |
-1.135 |
-27.050 |
0.000 |
z |
0.000 |
0.000 |
-30.204 |
|
Traceless |
| x | y | z |
x |
0.114 |
-1.135 |
0.000 |
y |
-1.135 |
2.308 |
0.000 |
z |
0.000 |
0.000 |
-2.423 |
|
Polar |
3z2-r2 | -4.845 |
x2-y2 | -1.463 |
xy | -1.135 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.676 |
-0.863 |
0.000 |
y |
-0.863 |
6.576 |
0.000 |
z |
0.000 |
0.000 |
2.281 |
<r2> (average value of r
2) Å
2
<r2> |
95.137 |
(<r2>)1/2 |
9.754 |