Vibrational Frequencies calculated at HF/6-31+G**
| 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 |
3309 |
2992 |
9.98 |
89.46 |
0.10 |
0.18 |
| 2 |
A1 |
1599 |
1445 |
0.26 |
10.14 |
0.72 |
0.84 |
| 3 |
A1 |
771 |
697 |
20.96 |
21.89 |
0.10 |
0.19 |
| 4 |
A1 |
310 |
281 |
0.80 |
5.26 |
0.53 |
0.69 |
| 5 |
A2 |
1302 |
1177 |
0.00 |
9.64 |
0.75 |
0.86 |
| 6 |
B1 |
3393 |
3068 |
0.00 |
60.79 |
0.75 |
0.86 |
| 7 |
B1 |
988 |
893 |
0.59 |
1.94 |
0.75 |
0.86 |
| 8 |
B2 |
1436 |
1298 |
76.98 |
1.59 |
0.75 |
0.86 |
| 9 |
B2 |
838 |
758 |
160.92 |
12.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6973.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 6305.1 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.399 |
|
|
|
| 2 |
H |
0.216 |
|
|
|
| 3 |
H |
0.216 |
|
|
|
| 4 |
Cl |
-0.016 |
|
|
|
| 5 |
Cl |
-0.016 |
|
|
|
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 |
2.033 |
2.033 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.742 |
0.000 |
0.000 |
| y |
0.000 |
-35.035 |
0.000 |
| z |
0.000 |
0.000 |
-30.018 |
|
| Traceless |
| | x | y | z |
| x |
0.785 |
0.000 |
0.000 |
| y |
0.000 |
-4.155 |
0.000 |
| z |
0.000 |
0.000 |
3.371 |
|
| Polar |
| 3z2-r2 | 6.741 |
| x2-y2 | 3.293 |
| 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 |
3.627 |
0.000 |
0.000 |
| y |
0.000 |
6.457 |
0.000 |
| z |
0.000 |
0.000 |
4.277 |
<r2> (average value of r
2) Å
2
| <r2> |
104.345 |
| (<r2>)1/2 |
10.215 |