Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3170 |
3015 |
9.21 |
|
|
|
2 |
A' |
3156 |
3002 |
16.40 |
|
|
|
3 |
A' |
1438 |
1367 |
40.76 |
|
|
|
4 |
A' |
1274 |
1212 |
1.08 |
|
|
|
5 |
A' |
1161 |
1105 |
123.78 |
|
|
|
6 |
A' |
1098 |
1044 |
18.62 |
|
|
|
7 |
A' |
811 |
771 |
34.95 |
|
|
|
8 |
A' |
575 |
547 |
7.92 |
|
|
|
9 |
A' |
401 |
381 |
14.74 |
|
|
|
10 |
A' |
348 |
331 |
10.97 |
|
|
|
11 |
A' |
254 |
242 |
0.45 |
|
|
|
12 |
A" |
1412 |
1343 |
19.19 |
|
|
|
13 |
A" |
1280 |
1217 |
20.99 |
|
|
|
14 |
A" |
1184 |
1126 |
142.29 |
|
|
|
15 |
A" |
832 |
792 |
145.58 |
|
|
|
16 |
A" |
400 |
380 |
2.08 |
|
|
|
17 |
A" |
181 |
172 |
1.24 |
|
|
|
18 |
A" |
77 |
73 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9526.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 9059.2 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.462 |
|
|
|
2 |
C |
0.477 |
|
|
|
3 |
H |
0.283 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
Cl |
0.028 |
|
|
|
6 |
Cl |
0.028 |
|
|
|
7 |
F |
-0.267 |
|
|
|
8 |
F |
-0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.038 |
0.119 |
0.000 |
0.125 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.447 |
-0.880 |
0.000 |
y |
-0.880 |
-49.880 |
0.000 |
z |
0.000 |
0.000 |
-49.135 |
|
Traceless |
| x | y | z |
x |
6.060 |
-0.880 |
0.000 |
y |
-0.880 |
-3.589 |
0.000 |
z |
0.000 |
0.000 |
-2.471 |
|
Polar |
3z2-r2 | -4.943 |
x2-y2 | 6.433 |
xy | -0.880 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.599 |
0.144 |
0.000 |
y |
0.144 |
5.942 |
0.000 |
z |
0.000 |
0.000 |
7.649 |
<r2> (average value of r
2) Å
2
<r2> |
241.461 |
(<r2>)1/2 |
15.539 |