Vibrational Frequencies calculated at B3LYP/daug-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 |
3119 |
3119 |
5.44 |
103.38 |
0.05 |
0.09 |
| 2 |
A1 |
1423 |
1423 |
0.06 |
6.67 |
0.66 |
0.80 |
| 3 |
A1 |
699 |
699 |
12.05 |
19.03 |
0.07 |
0.13 |
| 4 |
A1 |
278 |
278 |
0.44 |
4.46 |
0.38 |
0.56 |
| 5 |
A2 |
1151 |
1151 |
0.00 |
1.85 |
0.75 |
0.86 |
| 6 |
B1 |
3209 |
3209 |
0.26 |
50.08 |
0.75 |
0.86 |
| 7 |
B1 |
890 |
890 |
1.09 |
0.50 |
0.75 |
0.86 |
| 8 |
B2 |
1256 |
1256 |
38.30 |
0.04 |
0.75 |
0.86 |
| 9 |
B2 |
719 |
719 |
154.91 |
3.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6371.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6371.0 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/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.230 |
|
|
|
| 2 |
H |
-0.158 |
|
|
|
| 3 |
H |
-0.158 |
|
|
|
| 4 |
Cl |
0.273 |
|
|
|
| 5 |
Cl |
0.273 |
|
|
|
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 |
-31.689 |
0.000 |
0.000 |
| y |
0.000 |
-34.321 |
0.000 |
| z |
0.000 |
0.000 |
-29.996 |
|
| Traceless |
| | x | y | z |
| x |
0.470 |
0.000 |
0.000 |
| y |
0.000 |
-3.479 |
0.000 |
| z |
0.000 |
0.000 |
3.009 |
|
| Polar |
| 3z2-r2 | 6.018 |
| x2-y2 | 2.633 |
| 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 |
5.372 |
0.000 |
0.000 |
| y |
0.000 |
8.450 |
0.000 |
| z |
0.000 |
0.000 |
5.992 |
<r2> (average value of r
2) Å
2
| <r2> |
106.533 |
| (<r2>)1/2 |
10.321 |