Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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 |
3314 |
2998 |
0.75 |
|
|
|
2 |
A1 |
1815 |
1642 |
68.51 |
|
|
|
3 |
A1 |
1523 |
1378 |
0.00 |
|
|
|
4 |
A1 |
644 |
583 |
16.36 |
|
|
|
5 |
A1 |
318 |
288 |
0.02 |
|
|
|
6 |
A2 |
776 |
702 |
0.00 |
|
|
|
7 |
B1 |
1055 |
954 |
46.18 |
|
|
|
8 |
B1 |
516 |
467 |
6.21 |
|
|
|
9 |
B2 |
3409 |
3083 |
0.00 |
|
|
|
10 |
B2 |
1205 |
1090 |
88.44 |
|
|
|
11 |
B2 |
864 |
781 |
84.15 |
|
|
|
12 |
B2 |
405 |
366 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7922.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 7166.7 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.150 |
|
|
|
2 |
C |
0.505 |
|
|
|
3 |
H |
0.674 |
|
|
|
4 |
H |
0.674 |
|
|
|
5 |
Cl |
-0.351 |
|
|
|
6 |
Cl |
-0.351 |
|
|
|
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 |
1.629 |
1.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.832 |
0.000 |
0.000 |
y |
0.000 |
-36.985 |
0.000 |
z |
0.000 |
0.000 |
-33.841 |
|
Traceless |
| x | y | z |
x |
-3.419 |
0.000 |
0.000 |
y |
0.000 |
-0.649 |
0.000 |
z |
0.000 |
0.000 |
4.067 |
|
Polar |
3z2-r2 | 8.135 |
x2-y2 | -1.847 |
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 |
5.476 |
0.000 |
0.000 |
y |
0.000 |
8.471 |
0.000 |
z |
0.000 |
0.000 |
9.238 |
<r2> (average value of r
2) Å
2
<r2> |
134.268 |
(<r2>)1/2 |
11.587 |