Vibrational Frequencies calculated at mPW1PW91/6-311G*
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' |
3268 |
3119 |
10.09 |
|
|
|
2 |
A' |
3233 |
3086 |
3.85 |
|
|
|
3 |
A' |
1752 |
1672 |
66.29 |
|
|
|
4 |
A' |
1374 |
1311 |
26.65 |
|
|
|
5 |
A' |
1279 |
1220 |
38.51 |
|
|
|
6 |
A' |
1102 |
1052 |
103.71 |
|
|
|
7 |
A' |
826 |
788 |
19.62 |
|
|
|
8 |
A' |
671 |
640 |
24.59 |
|
|
|
9 |
A' |
198 |
189 |
1.36 |
|
|
|
10 |
A" |
899 |
858 |
0.01 |
|
|
|
11 |
A" |
761 |
726 |
53.71 |
|
|
|
12 |
A" |
467 |
445 |
11.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7914.3 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7553.4 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.409 |
|
|
|
2 |
C |
0.109 |
|
|
|
3 |
Cl |
-0.015 |
|
|
|
4 |
F |
-0.192 |
|
|
|
5 |
H |
0.278 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.061 |
2.022 |
0.000 |
2.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.186 |
2.411 |
0.000 |
y |
2.411 |
-27.233 |
0.000 |
z |
0.000 |
0.000 |
-30.711 |
|
Traceless |
| x | y | z |
x |
0.786 |
2.411 |
0.000 |
y |
2.411 |
2.215 |
0.000 |
z |
0.000 |
0.000 |
-3.001 |
|
Polar |
3z2-r2 | -6.003 |
x2-y2 | -0.952 |
xy | 2.411 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.965 |
0.503 |
0.000 |
y |
0.503 |
4.341 |
0.000 |
z |
0.000 |
0.000 |
2.351 |
<r2> (average value of r
2) Å
2
<r2> |
103.801 |
(<r2>)1/2 |
10.188 |