Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3137 |
3001 |
40.36 |
|
|
|
2 |
A |
3060 |
2928 |
24.89 |
|
|
|
3 |
A |
1515 |
1450 |
7.92 |
|
|
|
4 |
A |
1430 |
1368 |
3.38 |
|
|
|
5 |
A |
1183 |
1131 |
76.06 |
|
|
|
6 |
A |
830 |
794 |
11.50 |
|
|
|
7 |
A |
581 |
556 |
33.53 |
|
|
|
8 |
A |
373 |
357 |
4.61 |
|
|
|
9 |
A |
3150 |
3014 |
0.00 |
|
|
|
10 |
A |
1468 |
1404 |
0.00 |
|
|
|
11 |
A |
971 |
929 |
0.00 |
|
|
|
12 |
A |
237 |
227 |
0.00 |
|
|
|
13 |
A |
3155 |
3018 |
24.68 |
|
|
|
13 |
A |
3155 |
3018 |
24.67 |
|
|
|
14 |
A |
3130 |
2995 |
4.52 |
|
|
|
14 |
A |
3130 |
2995 |
4.51 |
|
|
|
15 |
A |
3052 |
2920 |
12.85 |
|
|
|
15 |
A |
3052 |
2920 |
12.85 |
|
|
|
16 |
A |
1498 |
1433 |
6.75 |
|
|
|
16 |
A |
1498 |
1433 |
6.75 |
|
|
|
17 |
A |
1484 |
1420 |
0.58 |
|
|
|
17 |
A |
1484 |
1420 |
0.58 |
|
|
|
18 |
A |
1404 |
1343 |
18.18 |
|
|
|
18 |
A |
1404 |
1343 |
18.18 |
|
|
|
19 |
A |
1271 |
1216 |
7.32 |
|
|
|
19 |
A |
1271 |
1216 |
7.33 |
|
|
|
20 |
A |
1053 |
1007 |
0.11 |
|
|
|
20 |
A |
1053 |
1007 |
0.11 |
|
|
|
21 |
A |
940 |
899 |
0.29 |
|
|
|
21 |
A |
940 |
899 |
0.29 |
|
|
|
22 |
A |
404 |
386 |
0.51 |
|
|
|
22 |
A |
404 |
386 |
0.51 |
|
|
|
23 |
A |
301 |
288 |
0.77 |
|
|
|
23 |
A |
301 |
288 |
0.77 |
|
|
|
24 |
A |
287 |
275 |
0.02 |
|
|
|
24 |
A |
287 |
275 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26946.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 25779.7 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.406 |
|
|
|
2 |
Cl |
-0.097 |
|
|
|
3 |
C |
-0.246 |
|
|
|
4 |
C |
-0.246 |
|
|
|
5 |
C |
-0.246 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.144 |
|
|
|
12 |
H |
0.144 |
|
|
|
13 |
H |
0.144 |
|
|
|
14 |
H |
0.144 |
|
|
|
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 |
-2.471 |
2.471 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.185 |
0.000 |
0.000 |
y |
0.000 |
-39.185 |
0.000 |
z |
0.000 |
0.000 |
-41.606 |
|
Traceless |
| x | y | z |
x |
1.210 |
0.000 |
0.000 |
y |
0.000 |
1.210 |
0.000 |
z |
0.000 |
0.000 |
-2.421 |
|
Polar |
3z2-r2 | -4.842 |
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 |
7.939 |
0.000 |
0.000 |
y |
0.000 |
7.939 |
0.000 |
z |
0.000 |
0.000 |
9.851 |
<r2> (average value of r
2) Å
2
<r2> |
159.417 |
(<r2>)1/2 |
12.626 |