Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
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' |
3165 |
3129 |
7.07 |
|
|
|
2 |
A' |
3128 |
3092 |
5.00 |
|
|
|
3 |
A' |
1659 |
1640 |
62.25 |
|
|
|
4 |
A' |
1309 |
1294 |
20.26 |
|
|
|
5 |
A' |
1221 |
1207 |
37.17 |
|
|
|
6 |
A' |
1044 |
1032 |
100.10 |
|
|
|
7 |
A' |
787 |
778 |
19.45 |
|
|
|
8 |
A' |
642 |
635 |
23.64 |
|
|
|
9 |
A' |
191 |
189 |
1.13 |
|
|
|
10 |
A" |
832 |
823 |
0.02 |
|
|
|
11 |
A" |
720 |
711 |
55.16 |
|
|
|
12 |
A" |
443 |
438 |
8.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7570.0 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7483.7 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.174 |
|
|
|
2 |
C |
0.060 |
|
|
|
3 |
Cl |
-0.042 |
|
|
|
4 |
F |
-0.146 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.813 |
1.944 |
0.000 |
2.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.374 |
2.479 |
0.000 |
y |
2.479 |
-27.444 |
0.000 |
z |
0.000 |
0.000 |
-30.750 |
|
Traceless |
| x | y | z |
x |
0.723 |
2.479 |
0.000 |
y |
2.479 |
2.118 |
0.000 |
z |
0.000 |
0.000 |
-2.841 |
|
Polar |
3z2-r2 | -5.682 |
x2-y2 | -0.930 |
xy | 2.479 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.470 |
0.382 |
0.000 |
y |
0.382 |
4.897 |
0.000 |
z |
0.000 |
0.000 |
3.173 |
<r2> (average value of r
2) Å
2
<r2> |
105.657 |
(<r2>)1/2 |
10.279 |