Vibrational Frequencies calculated at HF/6-31G
| 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 |
3366 |
3039 |
1.81 |
|
|
|
| 2 |
A1 |
1858 |
1678 |
48.21 |
|
|
|
| 3 |
A1 |
1570 |
1417 |
0.21 |
|
|
|
| 4 |
A1 |
599 |
541 |
19.04 |
|
|
|
| 5 |
A1 |
303 |
274 |
0.57 |
|
|
|
| 6 |
A2 |
787 |
711 |
0.00 |
|
|
|
| 7 |
B1 |
1155 |
1043 |
68.40 |
|
|
|
| 8 |
B1 |
515 |
465 |
8.09 |
|
|
|
| 9 |
B2 |
3464 |
3128 |
0.15 |
|
|
|
| 10 |
B2 |
1233 |
1113 |
109.25 |
|
|
|
| 11 |
B2 |
811 |
732 |
95.78 |
|
|
|
| 12 |
B2 |
404 |
365 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8033.2 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 7253.2 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.255 |
-0.329 |
|
|
| 2 |
C |
-0.449 |
0.212 |
|
|
| 3 |
H |
0.224 |
0.188 |
|
|
| 4 |
H |
0.224 |
0.188 |
|
|
| 5 |
Cl |
0.128 |
-0.129 |
|
|
| 6 |
Cl |
0.128 |
-0.129 |
|
|
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 |
2.434 |
2.434 |
| CHELPG |
0.000 |
0.000 |
2.503 |
2.503 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.207 |
0.000 |
0.000 |
| y |
0.000 |
-38.732 |
0.000 |
| z |
0.000 |
0.000 |
-33.272 |
|
| Traceless |
| | x | y | z |
| x |
-3.206 |
0.000 |
0.000 |
| y |
0.000 |
-2.492 |
0.000 |
| z |
0.000 |
0.000 |
5.698 |
|
| Polar |
| 3z2-r2 | 11.396 |
| x2-y2 | -0.476 |
| 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 |
1.956 |
0.000 |
0.000 |
| y |
0.000 |
6.980 |
0.000 |
| z |
0.000 |
0.000 |
7.261 |
<r2> (average value of r
2) Å
2
| <r2> |
140.790 |
| (<r2>)1/2 |
11.865 |