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 |
A1 |
3116 |
3015 |
6.78 |
104.73 |
0.05 |
0.09 |
2 |
A1 |
1432 |
1386 |
0.00 |
6.42 |
0.70 |
0.83 |
3 |
A1 |
704 |
681 |
12.37 |
17.62 |
0.07 |
0.13 |
4 |
A1 |
276 |
267 |
0.48 |
4.51 |
0.42 |
0.59 |
5 |
A2 |
1147 |
1110 |
0.00 |
1.85 |
0.75 |
0.86 |
6 |
B1 |
3209 |
3104 |
0.06 |
51.98 |
0.75 |
0.86 |
7 |
B1 |
888 |
859 |
1.10 |
0.54 |
0.75 |
0.86 |
8 |
B2 |
1254 |
1213 |
39.30 |
0.05 |
0.75 |
0.86 |
9 |
B2 |
721 |
697 |
160.75 |
3.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6374.0 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 6165.6 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 |
-0.162 |
|
|
|
2 |
H |
0.102 |
|
|
|
3 |
H |
0.102 |
|
|
|
4 |
Cl |
-0.021 |
|
|
|
5 |
Cl |
-0.021 |
|
|
|
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 |
1.722 |
1.722 |
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 |
5.071 |
0.000 |
0.000 |
y |
0.000 |
8.215 |
0.000 |
z |
0.000 |
0.000 |
5.716 |
<r2> (average value of r
2) Å
2
<r2> |
105.768 |
(<r2>)1/2 |
10.284 |