Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
3266 |
3109 |
5.00 |
|
|
|
2 |
A |
3154 |
3002 |
9.86 |
|
|
|
3 |
A |
3101 |
2951 |
12.20 |
|
|
|
4 |
A |
3022 |
2877 |
20.01 |
|
|
|
5 |
A |
1489 |
1418 |
4.26 |
|
|
|
6 |
A |
1470 |
1399 |
11.44 |
|
|
|
7 |
A |
1420 |
1351 |
10.70 |
|
|
|
8 |
A |
1315 |
1252 |
40.75 |
|
|
|
9 |
A |
1137 |
1082 |
4.69 |
|
|
|
10 |
A |
1052 |
1001 |
23.84 |
|
|
|
11 |
A |
1001 |
953 |
0.64 |
|
|
|
12 |
A |
749 |
713 |
28.78 |
|
|
|
13 |
A |
371 |
353 |
15.07 |
|
|
|
14 |
A |
304 |
289 |
26.60 |
|
|
|
15 |
A |
149 |
142 |
2.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11499.3 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10945.1 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.147 |
|
|
|
2 |
C |
-0.636 |
|
|
|
3 |
Cl |
0.014 |
|
|
|
4 |
H |
0.202 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.184 |
|
|
|
7 |
H |
0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.631 |
0.365 |
0.231 |
1.687 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.950 |
0.245 |
0.073 |
y |
0.245 |
-24.857 |
0.402 |
z |
0.073 |
0.402 |
-26.832 |
|
Traceless |
| x | y | z |
x |
0.894 |
0.245 |
0.073 |
y |
0.245 |
1.034 |
0.402 |
z |
0.073 |
0.402 |
-1.928 |
|
Polar |
3z2-r2 | -3.856 |
x2-y2 | -0.093 |
xy | 0.245 |
xz | 0.073 |
yz | 0.402 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.576 |
0.346 |
0.004 |
y |
0.346 |
4.793 |
-0.063 |
z |
0.004 |
-0.063 |
4.027 |
<r2> (average value of r
2) Å
2
<r2> |
75.857 |
(<r2>)1/2 |
8.710 |