Vibrational Frequencies calculated at HF/aug-cc-pVQZ
| 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 |
3283 |
2982 |
8.12 |
93.53 |
0.05 |
0.10 |
| 2 |
A1 |
1595 |
1449 |
0.00 |
6.41 |
0.63 |
0.77 |
| 3 |
A1 |
765 |
695 |
17.29 |
21.28 |
0.08 |
0.15 |
| 4 |
A1 |
306 |
278 |
0.59 |
3.50 |
0.38 |
0.55 |
| 5 |
A2 |
1284 |
1166 |
0.00 |
1.66 |
0.75 |
0.86 |
| 6 |
B1 |
3361 |
3054 |
0.06 |
45.65 |
0.75 |
0.86 |
| 7 |
B1 |
981 |
891 |
0.65 |
0.37 |
0.75 |
0.86 |
| 8 |
B2 |
1414 |
1284 |
56.60 |
0.18 |
0.75 |
0.86 |
| 9 |
B2 |
828 |
752 |
147.78 |
7.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6907.7 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 6275.7 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 HF/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.442 |
|
|
|
| 2 |
H |
0.373 |
|
|
|
| 3 |
H |
0.373 |
|
|
|
| 4 |
Cl |
-0.152 |
|
|
|
| 5 |
Cl |
-0.152 |
|
|
|
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 |
1.824 |
1.824 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.505 |
0.000 |
0.000 |
| y |
0.000 |
-34.452 |
0.000 |
| z |
0.000 |
0.000 |
-29.808 |
|
| Traceless |
| | x | y | z |
| x |
0.625 |
0.000 |
0.000 |
| y |
0.000 |
-3.795 |
0.000 |
| z |
0.000 |
0.000 |
3.170 |
|
| Polar |
| 3z2-r2 | 6.340 |
| x2-y2 | 2.946 |
| 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 |
4.978 |
0.000 |
0.000 |
| y |
0.000 |
7.689 |
0.000 |
| z |
0.000 |
0.000 |
5.569 |
<r2> (average value of r
2) Å
2
| <r2> |
103.662 |
| (<r2>)1/2 |
10.181 |