Vibrational Frequencies calculated at B3PW91/TZVP
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' |
3139 |
3027 |
9.67 |
|
|
|
2 |
A' |
3126 |
3015 |
7.25 |
|
|
|
3 |
A' |
1409 |
1359 |
33.41 |
|
|
|
4 |
A' |
1260 |
1215 |
1.20 |
|
|
|
5 |
A' |
1129 |
1089 |
137.87 |
|
|
|
6 |
A' |
1069 |
1030 |
23.78 |
|
|
|
7 |
A' |
794 |
766 |
33.06 |
|
|
|
8 |
A' |
577 |
557 |
7.58 |
|
|
|
9 |
A' |
399 |
385 |
16.95 |
|
|
|
10 |
A' |
341 |
329 |
10.86 |
|
|
|
11 |
A' |
248 |
239 |
0.35 |
|
|
|
12 |
A" |
1374 |
1325 |
7.27 |
|
|
|
13 |
A" |
1245 |
1200 |
15.67 |
|
|
|
14 |
A" |
1114 |
1074 |
177.03 |
|
|
|
15 |
A" |
806 |
777 |
142.59 |
|
|
|
16 |
A" |
392 |
378 |
2.22 |
|
|
|
17 |
A" |
181 |
175 |
1.38 |
|
|
|
18 |
A" |
75 |
72 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9339.4 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9006.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.144 |
|
|
|
2 |
C |
0.219 |
|
|
|
3 |
H |
0.222 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
Cl |
-0.043 |
|
|
|
6 |
Cl |
-0.043 |
|
|
|
7 |
F |
-0.171 |
|
|
|
8 |
F |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.053 |
-0.343 |
0.000 |
0.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.693 |
-1.089 |
0.000 |
y |
-1.089 |
-51.275 |
0.000 |
z |
0.000 |
0.000 |
-49.792 |
|
Traceless |
| x | y | z |
x |
6.840 |
-1.089 |
0.000 |
y |
-1.089 |
-4.532 |
0.000 |
z |
0.000 |
0.000 |
-2.309 |
|
Polar |
3z2-r2 | -4.617 |
x2-y2 | 7.582 |
xy | -1.089 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.213 |
0.165 |
0.000 |
y |
0.165 |
6.619 |
0.000 |
z |
0.000 |
0.000 |
8.453 |
<r2> (average value of r
2) Å
2
<r2> |
243.807 |
(<r2>)1/2 |
15.614 |