Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3172 |
3062 |
2.22 |
|
|
|
2 |
A1 |
1667 |
1609 |
88.43 |
|
|
|
3 |
A1 |
1410 |
1361 |
0.30 |
|
|
|
4 |
A1 |
590 |
570 |
17.87 |
|
|
|
5 |
A1 |
297 |
287 |
0.01 |
|
|
|
6 |
A2 |
694 |
670 |
0.00 |
|
|
|
7 |
B1 |
906 |
874 |
48.15 |
|
|
|
8 |
B1 |
471 |
455 |
7.46 |
|
|
|
9 |
B2 |
3266 |
3153 |
0.07 |
|
|
|
10 |
B2 |
1096 |
1058 |
103.46 |
|
|
|
11 |
B2 |
755 |
729 |
112.42 |
|
|
|
12 |
B2 |
382 |
368 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7352.8 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7098.4 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.212 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
H |
0.151 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
Cl |
-0.027 |
|
|
|
6 |
Cl |
-0.027 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.453 |
1.453 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.757 |
0.000 |
0.000 |
y |
0.000 |
-36.497 |
0.000 |
z |
0.000 |
0.000 |
-34.018 |
|
Traceless |
| x | y | z |
x |
-3.500 |
0.000 |
0.000 |
y |
0.000 |
-0.110 |
0.000 |
z |
0.000 |
0.000 |
3.610 |
|
Polar |
3z2-r2 | 7.219 |
x2-y2 | -2.260 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.852 |
0.000 |
0.000 |
y |
0.000 |
7.850 |
0.000 |
z |
0.000 |
0.000 |
8.219 |
<r2> (average value of r
2) Å
2
<r2> |
137.096 |
(<r2>)1/2 |
11.709 |