Vibrational Frequencies calculated at HF/CEP-121G
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 |
3305 |
3015 |
14.14 |
101.54 |
0.08 |
0.14 |
2 |
A1 |
1569 |
1432 |
1.05 |
15.51 |
0.67 |
0.80 |
3 |
A1 |
715 |
652 |
25.81 |
36.26 |
0.12 |
0.21 |
4 |
A1 |
291 |
266 |
1.56 |
11.53 |
0.56 |
0.72 |
5 |
A2 |
1285 |
1173 |
0.00 |
18.74 |
0.75 |
0.86 |
6 |
B1 |
3422 |
3123 |
1.77 |
51.89 |
0.75 |
0.86 |
7 |
B1 |
965 |
880 |
0.33 |
5.61 |
0.75 |
0.86 |
8 |
B2 |
1425 |
1300 |
81.88 |
1.44 |
0.75 |
0.86 |
9 |
B2 |
777 |
709 |
174.86 |
21.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6876.8 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 6275.1 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.478 |
|
|
|
2 |
H |
0.246 |
|
|
|
3 |
H |
0.246 |
|
|
|
4 |
Cl |
-0.007 |
|
|
|
5 |
Cl |
-0.007 |
|
|
|
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 |
2.554 |
2.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.267 |
0.000 |
0.000 |
y |
0.000 |
-35.511 |
0.000 |
z |
0.000 |
0.000 |
-28.608 |
|
Traceless |
| x | y | z |
x |
1.792 |
0.000 |
0.000 |
y |
0.000 |
-6.073 |
0.000 |
z |
0.000 |
0.000 |
4.281 |
|
Polar |
3z2-r2 | 8.561 |
x2-y2 | 5.243 |
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 |
2.422 |
0.000 |
0.000 |
y |
0.000 |
6.557 |
0.000 |
z |
0.000 |
0.000 |
3.586 |
<r2> (average value of r
2) Å
2
<r2> |
60.715 |
(<r2>)1/2 |
7.792 |