Vibrational Frequencies calculated at PBEPBE/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 |
3045 |
3003 |
14.58 |
118.27 |
0.01 |
0.02 |
2 |
A1 |
1365 |
1346 |
9.09 |
3.99 |
0.53 |
0.70 |
3 |
A1 |
653 |
644 |
24.80 |
16.92 |
0.34 |
0.51 |
4 |
E |
3170 |
3126 |
6.42 |
56.92 |
0.75 |
0.86 |
4 |
E |
3170 |
3126 |
6.42 |
56.92 |
0.75 |
0.86 |
5 |
E |
1474 |
1454 |
11.39 |
19.23 |
0.75 |
0.86 |
5 |
E |
1474 |
1454 |
11.39 |
19.23 |
0.75 |
0.86 |
6 |
E |
1004 |
990 |
6.82 |
12.69 |
0.75 |
0.86 |
6 |
E |
1004 |
990 |
6.82 |
12.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8179.4 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 8066.5 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.600 |
|
|
|
2 |
Cl |
-0.050 |
|
|
|
3 |
H |
0.216 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
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 |
-2.385 |
2.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.832 |
0.000 |
0.000 |
y |
0.000 |
-19.832 |
0.000 |
z |
0.000 |
0.000 |
-18.097 |
|
Traceless |
| x | y | z |
x |
-0.867 |
0.000 |
0.000 |
y |
0.000 |
-0.867 |
0.000 |
z |
0.000 |
0.000 |
1.735 |
|
Polar |
3z2-r2 | 3.470 |
x2-y2 | 0.000 |
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 |
2.109 |
0.000 |
0.000 |
y |
0.000 |
2.109 |
0.000 |
z |
0.000 |
0.000 |
4.312 |
<r2> (average value of r
2) Å
2
<r2> |
38.700 |
(<r2>)1/2 |
6.221 |