Vibrational Frequencies calculated at PBEPBE/aug-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 |
A' |
3160 |
3139 |
6.59 |
|
|
|
2 |
A' |
3125 |
3105 |
5.40 |
|
|
|
3 |
A' |
1652 |
1641 |
62.70 |
|
|
|
4 |
A' |
1301 |
1292 |
20.39 |
|
|
|
5 |
A' |
1210 |
1202 |
36.99 |
|
|
|
6 |
A' |
1040 |
1033 |
87.59 |
|
|
|
7 |
A' |
788 |
783 |
18.17 |
|
|
|
8 |
A' |
643 |
639 |
21.34 |
|
|
|
9 |
A' |
188 |
187 |
1.12 |
|
|
|
10 |
A" |
839 |
833 |
0.40 |
|
|
|
11 |
A" |
717 |
712 |
46.07 |
|
|
|
12 |
A" |
444 |
441 |
6.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7553.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7504.1 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.325 |
|
|
|
2 |
C |
-0.105 |
|
|
|
3 |
Cl |
-0.091 |
|
|
|
4 |
F |
-0.290 |
|
|
|
5 |
H |
0.348 |
|
|
|
6 |
H |
0.463 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.782 |
1.831 |
0.000 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.509 |
2.288 |
0.000 |
y |
2.288 |
-27.742 |
0.000 |
z |
0.000 |
0.000 |
-30.781 |
|
Traceless |
| x | y | z |
x |
0.753 |
2.288 |
0.000 |
y |
2.288 |
1.903 |
0.000 |
z |
0.000 |
0.000 |
-2.656 |
|
Polar |
3z2-r2 | -5.312 |
x2-y2 | -0.767 |
xy | 2.288 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.558 |
0.329 |
-0.000 |
y |
0.329 |
6.019 |
0.000 |
z |
-0.000 |
0.000 |
4.632 |
<r2> (average value of r
2) Å
2
<r2> |
105.055 |
(<r2>)1/2 |
10.250 |