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 |
3129 |
3021 |
8.43 |
101.97 |
0.08 |
0.14 |
2 |
A1 |
1463 |
1412 |
0.06 |
13.11 |
0.72 |
0.83 |
3 |
A1 |
694 |
670 |
15.11 |
12.81 |
0.13 |
0.22 |
4 |
A1 |
278 |
268 |
0.53 |
8.06 |
0.55 |
0.71 |
5 |
A2 |
1171 |
1130 |
0.00 |
7.54 |
0.75 |
0.86 |
6 |
B1 |
3211 |
3100 |
0.10 |
57.05 |
0.75 |
0.86 |
7 |
B1 |
899 |
868 |
1.69 |
3.06 |
0.75 |
0.86 |
8 |
B2 |
1297 |
1252 |
55.78 |
4.65 |
0.75 |
0.86 |
9 |
B2 |
714 |
689 |
164.06 |
7.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6427.9 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6205.5 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.184 |
|
|
|
2 |
H |
0.178 |
|
|
|
3 |
H |
0.178 |
|
|
|
4 |
Cl |
-0.086 |
|
|
|
5 |
Cl |
-0.086 |
|
|
|
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 |
1.835 |
1.835 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.440 |
0.000 |
0.000 |
y |
0.000 |
-34.256 |
0.000 |
z |
0.000 |
0.000 |
-29.816 |
|
Traceless |
| x | y | z |
x |
0.596 |
0.000 |
0.000 |
y |
0.000 |
-3.628 |
0.000 |
z |
0.000 |
0.000 |
3.033 |
|
Polar |
3z2-r2 | 6.065 |
x2-y2 | 2.816 |
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 |
3.384 |
0.000 |
0.000 |
y |
0.000 |
6.801 |
0.000 |
z |
0.000 |
0.000 |
4.245 |
<r2> (average value of r
2) Å
2
<r2> |
106.859 |
(<r2>)1/2 |
10.337 |