Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
3150 |
3033 |
20.30 |
|
|
|
2 |
A' |
3136 |
3019 |
4.00 |
|
|
|
3 |
A' |
1426 |
1372 |
37.44 |
|
|
|
4 |
A' |
1268 |
1221 |
0.33 |
|
|
|
5 |
A' |
1136 |
1094 |
145.87 |
|
|
|
6 |
A' |
1076 |
1036 |
25.91 |
|
|
|
7 |
A' |
798 |
768 |
35.36 |
|
|
|
8 |
A' |
576 |
554 |
8.11 |
|
|
|
9 |
A' |
399 |
384 |
15.45 |
|
|
|
10 |
A' |
344 |
331 |
10.56 |
|
|
|
11 |
A' |
253 |
243 |
0.38 |
|
|
|
12 |
A" |
1389 |
1337 |
11.37 |
|
|
|
13 |
A" |
1273 |
1226 |
18.78 |
|
|
|
14 |
A" |
1131 |
1089 |
166.51 |
|
|
|
15 |
A" |
806 |
776 |
159.66 |
|
|
|
16 |
A" |
393 |
378 |
2.56 |
|
|
|
17 |
A" |
180 |
173 |
1.39 |
|
|
|
18 |
A" |
73 |
70 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9401.7 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9051.0 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.523 |
|
|
|
2 |
C |
0.351 |
|
|
|
3 |
H |
0.332 |
|
|
|
4 |
H |
0.227 |
|
|
|
5 |
Cl |
0.017 |
|
|
|
6 |
Cl |
0.017 |
|
|
|
7 |
F |
-0.211 |
|
|
|
8 |
F |
-0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.069 |
-0.081 |
0.000 |
0.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.074 |
-0.950 |
0.000 |
y |
-0.950 |
-51.138 |
0.000 |
z |
0.000 |
0.000 |
-50.085 |
|
Traceless |
| x | y | z |
x |
6.538 |
-0.950 |
0.000 |
y |
-0.950 |
-4.059 |
0.000 |
z |
0.000 |
0.000 |
-2.479 |
|
Polar |
3z2-r2 | -4.958 |
x2-y2 | 7.064 |
xy | -0.950 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.578 |
0.139 |
0.000 |
y |
0.139 |
6.094 |
0.000 |
z |
0.000 |
0.000 |
8.146 |
<r2> (average value of r
2) Å
2
<r2> |
243.341 |
(<r2>)1/2 |
15.599 |