Vibrational Frequencies calculated at BLYP/daug-cc-pVTZ
| 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 |
3048 |
3048 |
5.49 |
105.47 |
0.05 |
0.09 |
| 2 |
A1 |
1416 |
1416 |
0.00 |
7.29 |
0.66 |
0.80 |
| 3 |
A1 |
659 |
659 |
10.42 |
19.09 |
0.07 |
0.12 |
| 4 |
A1 |
264 |
264 |
0.32 |
5.23 |
0.37 |
0.54 |
| 5 |
A2 |
1126 |
1126 |
0.00 |
1.66 |
0.75 |
0.86 |
| 6 |
B1 |
3122 |
3122 |
0.11 |
51.23 |
0.75 |
0.86 |
| 7 |
B1 |
871 |
871 |
1.26 |
0.46 |
0.75 |
0.86 |
| 8 |
B2 |
1240 |
1240 |
36.84 |
0.05 |
0.75 |
0.86 |
| 9 |
B2 |
650 |
650 |
164.74 |
2.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6197.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6197.9 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 BLYP/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.227 |
|
|
|
| 2 |
H |
0.315 |
|
|
|
| 3 |
H |
0.315 |
|
|
|
| 4 |
Cl |
-0.429 |
|
|
|
| 5 |
Cl |
-0.429 |
|
|
|
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 |
1.647 |
1.647 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.803 |
0.000 |
0.000 |
| y |
0.000 |
-34.426 |
0.000 |
| z |
0.000 |
0.000 |
-30.189 |
|
| Traceless |
| | x | y | z |
| x |
0.505 |
0.000 |
0.000 |
| y |
0.000 |
-3.430 |
0.000 |
| z |
0.000 |
0.000 |
2.926 |
|
| Polar |
| 3z2-r2 | 5.852 |
| x2-y2 | 2.623 |
| 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 |
5.602 |
0.000 |
0.000 |
| y |
0.000 |
8.955 |
0.000 |
| z |
0.000 |
0.000 |
6.230 |
<r2> (average value of r
2) Å
2
| <r2> |
108.199 |
| (<r2>)1/2 |
10.402 |