Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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' |
3149 |
3049 |
7.38 |
|
|
|
2 |
A' |
3127 |
3028 |
1.96 |
|
|
|
3 |
A' |
3044 |
2947 |
7.64 |
|
|
|
4 |
A' |
1490 |
1442 |
7.36 |
|
|
|
5 |
A' |
1415 |
1370 |
6.44 |
|
|
|
6 |
A' |
1304 |
1263 |
12.92 |
|
|
|
7 |
A' |
1096 |
1061 |
4.44 |
|
|
|
8 |
A' |
981 |
950 |
15.90 |
|
|
|
9 |
A' |
638 |
617 |
13.66 |
|
|
|
10 |
A' |
392 |
380 |
4.74 |
|
|
|
11 |
A' |
264 |
256 |
1.08 |
|
|
|
12 |
A" |
3117 |
3018 |
10.51 |
|
|
|
13 |
A" |
1496 |
1449 |
1.10 |
|
|
|
14 |
A" |
1241 |
1202 |
34.78 |
|
|
|
15 |
A" |
1069 |
1035 |
36.64 |
|
|
|
16 |
A" |
662 |
641 |
125.79 |
|
|
|
17 |
A" |
305 |
295 |
1.04 |
|
|
|
18 |
A" |
257 |
249 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12523.2 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 12126.2 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.024 |
|
|
|
2 |
C |
-0.180 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
Cl |
-0.133 |
|
|
|
5 |
Cl |
-0.133 |
|
|
|
6 |
H |
0.103 |
|
|
|
7 |
H |
0.092 |
|
|
|
8 |
H |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.300 |
2.136 |
0.000 |
2.157 |
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 |
5.846 |
-0.646 |
0.000 |
y |
-0.646 |
7.070 |
0.000 |
z |
0.000 |
0.000 |
8.747 |
<r2> (average value of r
2) Å
2
<r2> |
147.340 |
(<r2>)1/2 |
12.138 |