Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
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 |
3120 |
3.95 |
|
|
|
2 |
A' |
3262 |
3114 |
12.06 |
|
|
|
3 |
A' |
1734 |
1656 |
24.79 |
|
|
|
4 |
A' |
1323 |
1263 |
0.09 |
|
|
|
5 |
A' |
1250 |
1193 |
1.56 |
|
|
|
6 |
A' |
1162 |
1110 |
203.62 |
|
|
|
7 |
A' |
899 |
858 |
59.99 |
|
|
|
8 |
A' |
455 |
434 |
1.55 |
|
|
|
9 |
A' |
272 |
260 |
6.15 |
|
|
|
10 |
A" |
924 |
883 |
71.35 |
|
|
|
11 |
A" |
817 |
780 |
10.04 |
|
|
|
12 |
A" |
275 |
262 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7819.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7466.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.234 |
|
|
|
2 |
C |
0.067 |
|
|
|
3 |
Cl |
0.043 |
|
|
|
4 |
F |
-0.275 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.022 |
-0.198 |
0.000 |
0.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.512 |
-1.078 |
0.000 |
y |
-1.078 |
-26.300 |
0.000 |
z |
0.000 |
0.000 |
-30.741 |
|
Traceless |
| x | y | z |
x |
-4.991 |
-1.078 |
0.000 |
y |
-1.078 |
5.826 |
0.000 |
z |
0.000 |
0.000 |
-0.835 |
|
Polar |
3z2-r2 | -1.669 |
x2-y2 | -7.212 |
xy | -1.078 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.616 |
-0.412 |
0.000 |
y |
-0.412 |
4.739 |
0.000 |
z |
0.000 |
0.000 |
3.413 |
<r2> (average value of r
2) Å
2
<r2> |
125.062 |
(<r2>)1/2 |
11.183 |