Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3187 |
3033 |
12.86 |
|
|
|
2 |
A' |
1343 |
1278 |
76.09 |
|
|
|
3 |
A' |
1133 |
1078 |
246.36 |
|
|
|
4 |
A' |
819 |
779 |
164.63 |
|
|
|
5 |
A' |
595 |
567 |
7.28 |
|
|
|
6 |
A' |
413 |
393 |
0.20 |
|
|
|
7 |
A" |
1376 |
1309 |
22.67 |
|
|
|
8 |
A" |
1156 |
1100 |
258.90 |
|
|
|
9 |
A" |
366 |
349 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5192.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 4942.5 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.185 |
|
|
|
2 |
H |
0.199 |
|
|
|
3 |
Cl |
0.056 |
|
|
|
4 |
F |
-0.220 |
|
|
|
5 |
F |
-0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.163 |
1.065 |
0.000 |
1.577 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.317 |
-1.111 |
0.000 |
y |
-1.111 |
-29.441 |
0.000 |
z |
0.000 |
0.000 |
-30.426 |
|
Traceless |
| x | y | z |
x |
3.617 |
-1.111 |
0.000 |
y |
-1.111 |
-1.070 |
0.000 |
z |
0.000 |
0.000 |
-2.547 |
|
Polar |
3z2-r2 | -5.094 |
x2-y2 | 3.125 |
xy | -1.111 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.212 |
0.849 |
0.000 |
y |
0.849 |
3.920 |
0.000 |
z |
0.000 |
0.000 |
3.366 |
<r2> (average value of r
2) Å
2
<r2> |
90.897 |
(<r2>)1/2 |
9.534 |