Vibrational Frequencies calculated at PBEPBEultrafine/aug-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' |
3173 |
3154 |
6.23 |
|
|
|
2 |
A' |
3143 |
3123 |
6.32 |
|
|
|
3 |
A' |
1660 |
1650 |
61.67 |
|
|
|
4 |
A' |
1288 |
1280 |
20.50 |
|
|
|
5 |
A' |
1198 |
1191 |
34.86 |
|
|
|
6 |
A' |
1030 |
1024 |
89.75 |
|
|
|
7 |
A' |
788 |
783 |
20.08 |
|
|
|
8 |
A' |
640 |
636 |
20.73 |
|
|
|
9 |
A' |
187 |
186 |
1.16 |
|
|
|
10 |
A" |
827 |
822 |
0.39 |
|
|
|
11 |
A" |
716 |
712 |
47.34 |
|
|
|
12 |
A" |
440 |
438 |
6.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7544.8 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 7498.8 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.041 |
|
|
|
2 |
C |
1.266 |
|
|
|
3 |
Cl |
-0.150 |
|
|
|
4 |
F |
-0.372 |
|
|
|
5 |
H |
-0.456 |
|
|
|
6 |
H |
-0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.785 |
1.883 |
0.000 |
2.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.534 |
2.369 |
0.000 |
y |
2.369 |
-27.760 |
0.000 |
z |
0.000 |
0.000 |
-30.942 |
|
Traceless |
| x | y | z |
x |
0.817 |
2.369 |
0.000 |
y |
2.369 |
1.978 |
0.000 |
z |
0.000 |
0.000 |
-2.795 |
|
Polar |
3z2-r2 | -5.590 |
x2-y2 | -0.774 |
xy | 2.369 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.494 |
0.328 |
0.000 |
y |
0.328 |
5.951 |
0.000 |
z |
0.000 |
0.000 |
4.499 |
<r2> (average value of r
2) Å
2
<r2> |
106.072 |
(<r2>)1/2 |
10.299 |