Vibrational Frequencies calculated at wB97X-D/cc-pCVTZ
| 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 |
286 |
286 |
0.54 |
5.18 |
0.51 |
0.67 |
| 2 |
A1 |
729 |
729 |
12.71 |
12.15 |
0.08 |
0.15 |
| 3 |
A1 |
1474 |
1474 |
0.20 |
7.82 |
0.74 |
0.85 |
| 4 |
A1 |
3134 |
3134 |
6.81 |
99.80 |
0.06 |
0.11 |
| 5 |
A2 |
1187 |
1187 |
0.00 |
4.37 |
0.75 |
0.86 |
| 6 |
B1 |
909 |
909 |
1.40 |
1.25 |
0.75 |
0.86 |
| 7 |
B1 |
3213 |
3213 |
0.02 |
50.15 |
0.75 |
0.86 |
| 8 |
B2 |
774 |
774 |
134.10 |
4.53 |
0.75 |
0.86 |
| 9 |
B2 |
1301 |
1301 |
38.57 |
0.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6503.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6503.3 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-pCVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.090 |
|
|
|
| 2 |
H |
0.142 |
|
|
|
| 3 |
H |
0.142 |
|
|
|
| 4 |
Cl |
-0.097 |
|
|
|
| 5 |
Cl |
-0.097 |
|
|
|
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 |
1.708 |
1.708 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.044 |
0.000 |
0.000 |
| y |
0.000 |
-33.595 |
0.000 |
| z |
0.000 |
0.000 |
-29.447 |
|
| Traceless |
| | x | y | z |
| x |
0.477 |
0.000 |
0.000 |
| y |
0.000 |
-3.350 |
0.000 |
| z |
0.000 |
0.000 |
2.873 |
|
| Polar |
| 3z2-r2 | 5.745 |
| x2-y2 | 2.552 |
| 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 |
3.883 |
0.000 |
0.000 |
| y |
0.000 |
7.099 |
0.000 |
| z |
0.000 |
0.000 |
4.705 |
<r2> (average value of r
2) Å
2
| <r2> |
103.963 |
| (<r2>)1/2 |
10.196 |