Vibrational Frequencies calculated at TPSSh/aug-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' |
3150 |
3047 |
4.95 |
|
|
|
2 |
A' |
3105 |
3003 |
11.90 |
|
|
|
3 |
A' |
1493 |
1444 |
0.15 |
|
|
|
4 |
A' |
1458 |
1410 |
3.22 |
|
|
|
5 |
A' |
1204 |
1165 |
10.78 |
|
|
|
6 |
A' |
1104 |
1068 |
9.74 |
|
|
|
7 |
A' |
680 |
657 |
69.71 |
|
|
|
8 |
A' |
511 |
494 |
40.00 |
|
|
|
9 |
A' |
295 |
285 |
14.53 |
|
|
|
10 |
A" |
3265 |
3158 |
7.05 |
|
|
|
11 |
A" |
3177 |
3073 |
2.09 |
|
|
|
12 |
A" |
1243 |
1203 |
0.39 |
|
|
|
13 |
A" |
1039 |
1005 |
0.52 |
|
|
|
14 |
A" |
774 |
748 |
0.88 |
|
|
|
15 |
A" |
240 |
232 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11368.0 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 10996.3 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 TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.686 |
|
|
|
2 |
C |
0.070 |
|
|
|
3 |
Cl |
-0.145 |
|
|
|
4 |
H |
-0.250 |
|
|
|
5 |
H |
-0.250 |
|
|
|
6 |
H |
-0.056 |
|
|
|
7 |
H |
-0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.062 |
1.956 |
0.000 |
2.226 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.138 |
-1.341 |
0.000 |
y |
-1.341 |
6.896 |
0.000 |
z |
0.000 |
0.000 |
5.283 |
<r2> (average value of r
2) Å
2
<r2> |
75.162 |
(<r2>)1/2 |
8.670 |