Vibrational Frequencies calculated at HF/Def2TZVPP
| 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 |
3285 |
2977 |
10.51 |
95.75 |
0.07 |
0.13 |
| 2 |
A1 |
1597 |
1447 |
0.02 |
8.68 |
0.69 |
0.82 |
| 3 |
A1 |
765 |
693 |
19.20 |
16.30 |
0.11 |
0.20 |
| 4 |
A1 |
305 |
277 |
0.61 |
4.53 |
0.50 |
0.67 |
| 5 |
A2 |
1286 |
1165 |
0.00 |
3.22 |
0.75 |
0.86 |
| 6 |
B1 |
3363 |
3049 |
0.09 |
52.62 |
0.75 |
0.86 |
| 7 |
B1 |
980 |
888 |
0.99 |
1.03 |
0.75 |
0.86 |
| 8 |
B2 |
1415 |
1282 |
58.74 |
0.09 |
0.75 |
0.86 |
| 9 |
B2 |
828 |
751 |
150.05 |
9.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6912.1 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 6265.1 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 HF/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.013 |
|
|
|
| 2 |
H |
0.111 |
|
|
|
| 3 |
H |
0.111 |
|
|
|
| 4 |
Cl |
-0.117 |
|
|
|
| 5 |
Cl |
-0.117 |
|
|
|
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 |
1.845 |
1.845 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.369 |
0.000 |
0.000 |
| y |
0.000 |
-34.264 |
0.000 |
| z |
0.000 |
0.000 |
-29.708 |
|
| Traceless |
| | x | y | z |
| x |
0.617 |
0.000 |
0.000 |
| y |
0.000 |
-3.725 |
0.000 |
| z |
0.000 |
0.000 |
3.108 |
|
| Polar |
| 3z2-r2 | 6.217 |
| x2-y2 | 2.895 |
| 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 |
3.904 |
0.000 |
0.000 |
| y |
0.000 |
6.822 |
0.000 |
| z |
0.000 |
0.000 |
4.667 |
<r2> (average value of r
2) Å
2
| <r2> |
103.521 |
| (<r2>)1/2 |
10.175 |