Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
| 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 |
3134 |
2985 |
7.38 |
104.74 |
0.07 |
0.12 |
| 2 |
A1 |
1445 |
1376 |
0.02 |
9.39 |
0.75 |
0.86 |
| 3 |
A1 |
727 |
692 |
15.20 |
11.90 |
0.10 |
0.19 |
| 4 |
A1 |
288 |
274 |
0.59 |
7.02 |
0.56 |
0.72 |
| 5 |
A2 |
1168 |
1112 |
0.00 |
8.94 |
0.75 |
0.86 |
| 6 |
B1 |
3224 |
3072 |
0.01 |
58.81 |
0.75 |
0.86 |
| 7 |
B1 |
896 |
853 |
1.56 |
2.55 |
0.75 |
0.86 |
| 8 |
B2 |
1282 |
1222 |
43.38 |
1.67 |
0.75 |
0.86 |
| 9 |
B2 |
775 |
738 |
145.94 |
5.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6468.8 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 6162.1 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 wB97X-D/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.110 |
|
|
|
| 2 |
H |
0.136 |
|
|
|
| 3 |
H |
0.136 |
|
|
|
| 4 |
Cl |
-0.081 |
|
|
|
| 5 |
Cl |
-0.081 |
|
|
|
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 |
1.778 |
1.778 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.935 |
0.000 |
0.000 |
| y |
0.000 |
-33.575 |
0.000 |
| z |
0.000 |
0.000 |
-29.340 |
|
| Traceless |
| | x | y | z |
| x |
0.523 |
0.000 |
0.000 |
| y |
0.000 |
-3.438 |
0.000 |
| z |
0.000 |
0.000 |
2.915 |
|
| Polar |
| 3z2-r2 | 5.830 |
| x2-y2 | 2.640 |
| 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 |
2.914 |
0.000 |
0.000 |
| y |
0.000 |
6.244 |
0.000 |
| z |
0.000 |
0.000 |
3.851 |
<r2> (average value of r
2) Å
2
| <r2> |
104.969 |
| (<r2>)1/2 |
10.245 |