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' |
3000 |
2875 |
31.93 |
|
|
|
2 |
A' |
1889 |
1810 |
167.30 |
|
|
|
3 |
A' |
1371 |
1313 |
11.77 |
|
|
|
4 |
A' |
1054 |
1010 |
30.38 |
|
|
|
5 |
A' |
864 |
828 |
108.38 |
|
|
|
6 |
A' |
636 |
609 |
73.77 |
|
|
|
7 |
A' |
449 |
431 |
4.12 |
|
|
|
8 |
A' |
320 |
306 |
3.90 |
|
|
|
9 |
A' |
271 |
260 |
1.23 |
|
|
|
10 |
A' |
201 |
192 |
3.07 |
|
|
|
11 |
A" |
1017 |
975 |
25.88 |
|
|
|
12 |
A" |
740 |
709 |
148.65 |
|
|
|
13 |
A" |
326 |
312 |
3.44 |
|
|
|
14 |
A" |
249 |
239 |
1.13 |
|
|
|
15 |
A" |
86 |
83 |
5.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6236.5 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 5976.4 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 |
-0.373 |
|
|
|
2 |
C |
0.309 |
|
|
|
3 |
O |
-0.145 |
|
|
|
4 |
Cl |
0.072 |
|
|
|
5 |
Cl |
0.041 |
|
|
|
6 |
Cl |
0.041 |
|
|
|
7 |
H |
0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.097 |
0.901 |
0.000 |
1.420 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.934 |
-0.295 |
0.000 |
y |
-0.295 |
-58.937 |
0.000 |
z |
0.000 |
0.000 |
-52.881 |
|
Traceless |
| x | y | z |
x |
4.975 |
-0.295 |
0.000 |
y |
-0.295 |
-7.030 |
0.000 |
z |
0.000 |
0.000 |
2.055 |
|
Polar |
3z2-r2 | 4.110 |
x2-y2 | 8.003 |
xy | -0.295 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.910 |
0.906 |
0.000 |
y |
0.906 |
7.734 |
0.000 |
z |
0.000 |
0.000 |
7.660 |
<r2> (average value of r
2) Å
2
<r2> |
260.586 |
(<r2>)1/2 |
16.143 |