Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3295 |
3157 |
0.72 |
|
|
|
2 |
A' |
3243 |
3108 |
3.80 |
|
|
|
3 |
A' |
3187 |
3054 |
0.08 |
|
|
|
4 |
A' |
1698 |
1627 |
56.48 |
|
|
|
5 |
A' |
1387 |
1329 |
6.68 |
|
|
|
6 |
A' |
1290 |
1236 |
10.39 |
|
|
|
7 |
A' |
1034 |
991 |
20.23 |
|
|
|
8 |
A' |
732 |
702 |
40.86 |
|
|
|
9 |
A' |
400 |
383 |
0.32 |
|
|
|
10 |
A" |
976 |
936 |
34.66 |
|
|
|
11 |
A" |
920 |
881 |
28.44 |
|
|
|
12 |
A" |
637 |
611 |
10.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9398.8 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9006.8 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.137 |
|
|
|
2 |
C |
0.010 |
|
|
|
3 |
Cl |
-0.074 |
|
|
|
4 |
H |
0.079 |
|
|
|
5 |
H |
0.061 |
|
|
|
6 |
H |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.598 |
1.337 |
0.000 |
1.465 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.143 |
-0.088 |
0.000 |
y |
-0.088 |
-22.707 |
0.000 |
z |
0.000 |
0.000 |
-26.684 |
|
Traceless |
| x | y | z |
x |
1.553 |
-0.088 |
0.000 |
y |
-0.088 |
2.206 |
0.000 |
z |
0.000 |
0.000 |
-3.759 |
|
Polar |
3z2-r2 | -7.518 |
x2-y2 | -0.436 |
xy | -0.088 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
68.553 |
(<r2>)1/2 |
8.280 |