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 |
3268 |
3268 |
2.71 |
47.83 |
0.38 |
0.55 |
2 |
A |
1376 |
1376 |
59.78 |
5.11 |
0.73 |
0.84 |
3 |
A |
1245 |
1245 |
70.32 |
3.68 |
0.75 |
0.86 |
4 |
A |
1237 |
1237 |
85.24 |
7.05 |
0.75 |
0.86 |
5 |
A |
754 |
754 |
168.84 |
8.46 |
0.48 |
0.65 |
6 |
A |
613 |
613 |
38.56 |
11.23 |
0.23 |
0.37 |
7 |
A |
400 |
400 |
5.13 |
5.10 |
0.30 |
0.46 |
8 |
A |
287 |
287 |
1.30 |
4.20 |
0.60 |
0.75 |
9 |
A |
186 |
186 |
1.14 |
6.07 |
0.56 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 4682.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4682.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.015 |
|
|
|
2 |
H |
0.119 |
|
|
|
3 |
F |
-0.017 |
|
|
|
4 |
Cl |
-0.165 |
|
|
|
5 |
I |
0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.433 |
1.603 |
1.103 |
1.994 |
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 |
5.973 |
-0.030 |
0.214 |
y |
-0.030 |
2.499 |
0.267 |
z |
0.214 |
0.267 |
1.233 |
<r2> (average value of r
2) Å
2
<r2> |
243.341 |
(<r2>)1/2 |
15.599 |