Vibrational Frequencies calculated at BLYP/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 |
3060 |
3035 |
9.48 |
95.41 |
0.10 |
0.18 |
2 |
A1 |
1445 |
1433 |
0.25 |
13.71 |
0.74 |
0.85 |
3 |
A1 |
666 |
660 |
13.82 |
13.95 |
0.11 |
0.20 |
4 |
A1 |
270 |
268 |
0.49 |
8.87 |
0.53 |
0.69 |
5 |
A2 |
1151 |
1142 |
0.00 |
13.71 |
0.75 |
0.86 |
6 |
B1 |
3139 |
3113 |
1.15 |
62.02 |
0.75 |
0.86 |
7 |
B1 |
884 |
877 |
2.23 |
4.30 |
0.75 |
0.86 |
8 |
B2 |
1274 |
1264 |
53.68 |
6.61 |
0.75 |
0.86 |
9 |
B2 |
664 |
659 |
177.09 |
3.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6275.9 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 6225.0 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.413 |
|
|
|
2 |
H |
0.229 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
Cl |
-0.022 |
|
|
|
5 |
Cl |
-0.022 |
|
|
|
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 |
1.822 |
1.822 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.222 |
0.000 |
0.000 |
y |
0.000 |
-33.915 |
0.000 |
z |
0.000 |
0.000 |
-29.586 |
|
Traceless |
| x | y | z |
x |
0.528 |
0.000 |
0.000 |
y |
0.000 |
-3.511 |
0.000 |
z |
0.000 |
0.000 |
2.983 |
|
Polar |
3z2-r2 | 5.966 |
x2-y2 | 2.693 |
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 |
3.048 |
0.000 |
0.000 |
y |
0.000 |
6.669 |
0.000 |
z |
0.000 |
0.000 |
3.880 |
<r2> (average value of r
2) Å
2
<r2> |
108.662 |
(<r2>)1/2 |
10.424 |