Vibrational Frequencies calculated at TPSSh/STO-3G
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' |
3396 |
3396 |
2.81 |
|
|
|
2 |
A' |
3348 |
3348 |
0.29 |
|
|
|
3 |
A' |
1630 |
1630 |
0.87 |
|
|
|
4 |
A' |
1582 |
1582 |
0.39 |
|
|
|
5 |
A' |
1324 |
1324 |
8.28 |
|
|
|
6 |
A' |
1138 |
1138 |
5.94 |
|
|
|
7 |
A' |
714 |
714 |
39.70 |
|
|
|
8 |
A' |
576 |
576 |
15.08 |
|
|
|
9 |
A' |
303 |
303 |
9.14 |
|
|
|
10 |
A" |
3569 |
3569 |
0.16 |
|
|
|
11 |
A" |
3472 |
3472 |
0.12 |
|
|
|
12 |
A" |
1336 |
1336 |
1.08 |
|
|
|
13 |
A" |
1116 |
1116 |
0.00 |
|
|
|
14 |
A" |
813 |
813 |
1.12 |
|
|
|
15 |
A" |
267 |
267 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12291.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12291.4 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 TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.093 |
|
|
|
2 |
C |
-0.097 |
|
|
|
3 |
Cl |
-0.183 |
|
|
|
4 |
H |
0.080 |
|
|
|
5 |
H |
0.080 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.153 |
2.048 |
0.000 |
2.350 |
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 |
2.643 |
-0.931 |
0.000 |
y |
-0.931 |
2.629 |
0.000 |
z |
0.000 |
0.000 |
1.681 |
<r2> (average value of r
2) Å
2
<r2> |
75.404 |
(<r2>)1/2 |
8.684 |