Vibrational Frequencies calculated at HF/Sadlej_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 |
3292 |
3006 |
6.03 |
96.42 |
0.06 |
0.11 |
2 |
A1 |
1567 |
1430 |
0.01 |
6.74 |
0.62 |
0.77 |
3 |
A1 |
767 |
700 |
17.72 |
22.72 |
0.08 |
0.15 |
4 |
A1 |
303 |
277 |
0.64 |
3.74 |
0.38 |
0.55 |
5 |
A2 |
1271 |
1160 |
0.00 |
1.88 |
0.75 |
0.86 |
6 |
B1 |
3386 |
3091 |
0.65 |
46.46 |
0.75 |
0.86 |
7 |
B1 |
966 |
882 |
0.58 |
0.42 |
0.75 |
0.86 |
8 |
B2 |
1394 |
1272 |
61.35 |
0.17 |
0.75 |
0.86 |
9 |
B2 |
837 |
764 |
152.38 |
7.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6890.8 cm
-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 6291.3 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/Sadlej_pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.837 |
|
|
|
2 |
H |
-0.298 |
|
|
|
3 |
H |
-0.298 |
|
|
|
4 |
Cl |
-0.121 |
|
|
|
5 |
Cl |
-0.121 |
|
|
|
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 |
1.854 |
1.854 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.651 |
0.000 |
0.000 |
y |
0.000 |
-34.553 |
0.000 |
z |
0.000 |
0.000 |
-29.841 |
|
Traceless |
| x | y | z |
x |
0.547 |
0.000 |
0.000 |
y |
0.000 |
-3.807 |
0.000 |
z |
0.000 |
0.000 |
3.261 |
|
Polar |
3z2-r2 | 6.521 |
x2-y2 | 2.903 |
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 |
4.994 |
0.000 |
0.000 |
y |
0.000 |
7.751 |
0.000 |
z |
0.000 |
0.000 |
5.588 |
<r2> (average value of r
2) Å
2
<r2> |
104.602 |
(<r2>)1/2 |
10.228 |