Vibrational Frequencies calculated at HF/STO-3G
| 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 |
3656 |
2985 |
87.50 |
|
|
|
| 2 |
A1 |
2007 |
1638 |
21.64 |
|
|
|
| 3 |
A1 |
1634 |
1334 |
0.20 |
|
|
|
| 4 |
A1 |
687 |
561 |
19.42 |
|
|
|
| 5 |
A1 |
306 |
250 |
3.17 |
|
|
|
| 6 |
A2 |
839 |
685 |
0.00 |
|
|
|
| 7 |
B1 |
1134 |
926 |
22.71 |
|
|
|
| 8 |
B1 |
501 |
409 |
1.04 |
|
|
|
| 9 |
B2 |
3817 |
3116 |
18.44 |
|
|
|
| 10 |
B2 |
1315 |
1073 |
121.59 |
|
|
|
| 11 |
B2 |
965 |
788 |
33.45 |
|
|
|
| 12 |
B2 |
394 |
322 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8627.4 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 7044.3 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 HF/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.107 |
|
|
|
| 2 |
C |
0.080 |
|
|
|
| 3 |
H |
0.107 |
|
|
|
| 4 |
H |
0.107 |
|
|
|
| 5 |
Cl |
-0.094 |
|
|
|
| 6 |
Cl |
-0.094 |
|
|
|
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 |
2.374 |
2.374 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.066 |
0.000 |
0.000 |
| y |
0.000 |
-37.248 |
0.000 |
| z |
0.000 |
0.000 |
-31.908 |
|
| Traceless |
| | x | y | z |
| x |
-0.488 |
0.000 |
0.000 |
| y |
0.000 |
-3.761 |
0.000 |
| z |
0.000 |
0.000 |
4.249 |
|
| Polar |
| 3z2-r2 | 8.498 |
| x2-y2 | 2.182 |
| 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 |
0.470 |
0.000 |
0.000 |
| y |
0.000 |
4.038 |
0.000 |
| z |
0.000 |
0.000 |
4.280 |
<r2> (average value of r
2) Å
2
| <r2> |
138.887 |
| (<r2>)1/2 |
11.785 |