Vibrational Frequencies calculated at HSEh1PBE/3-21G*
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' |
3281 |
3149 |
9.07 |
|
|
|
2 |
A' |
3253 |
3122 |
3.07 |
|
|
|
3 |
A' |
1744 |
1674 |
17.84 |
|
|
|
4 |
A' |
1372 |
1317 |
1.33 |
|
|
|
5 |
A' |
1277 |
1226 |
2.12 |
|
|
|
6 |
A' |
1176 |
1129 |
105.35 |
|
|
|
7 |
A' |
876 |
841 |
45.40 |
|
|
|
8 |
A' |
452 |
434 |
1.66 |
|
|
|
9 |
A' |
277 |
266 |
5.96 |
|
|
|
10 |
A" |
981 |
942 |
71.43 |
|
|
|
11 |
A" |
873 |
838 |
29.93 |
|
|
|
12 |
A" |
281 |
269 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7920.8 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 7603.2 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 HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.433 |
|
|
|
2 |
C |
0.131 |
|
|
|
3 |
Cl |
0.039 |
|
|
|
4 |
F |
-0.271 |
|
|
|
5 |
H |
0.286 |
|
|
|
6 |
H |
0.248 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.169 |
-0.170 |
0.000 |
0.240 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.842 |
-0.738 |
0.000 |
y |
-0.738 |
-26.090 |
0.000 |
z |
0.000 |
0.000 |
-30.497 |
|
Traceless |
| x | y | z |
x |
-4.549 |
-0.738 |
0.000 |
y |
-0.738 |
5.580 |
0.000 |
z |
0.000 |
0.000 |
-1.031 |
|
Polar |
3z2-r2 | -2.063 |
x2-y2 | -6.752 |
xy | -0.738 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.672 |
-0.346 |
0.000 |
y |
-0.346 |
3.784 |
0.000 |
z |
0.000 |
0.000 |
1.684 |
<r2> (average value of r
2) Å
2
<r2> |
125.958 |
(<r2>)1/2 |
11.223 |