Vibrational Frequencies calculated at HSEh1PBE/6-311+G(3df,2p)
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' |
3166 |
3166 |
2.95 |
|
|
|
2 |
A' |
3106 |
3106 |
9.88 |
|
|
|
3 |
A' |
1495 |
1495 |
0.92 |
|
|
|
4 |
A' |
1459 |
1459 |
5.23 |
|
|
|
5 |
A' |
1248 |
1248 |
10.92 |
|
|
|
6 |
A' |
1108 |
1108 |
8.93 |
|
|
|
7 |
A' |
678 |
678 |
85.54 |
|
|
|
8 |
A' |
579 |
579 |
15.07 |
|
|
|
9 |
A' |
304 |
304 |
12.99 |
|
|
|
10 |
A" |
3276 |
3276 |
2.96 |
|
|
|
11 |
A" |
3169 |
3169 |
1.14 |
|
|
|
12 |
A" |
1255 |
1255 |
0.37 |
|
|
|
13 |
A" |
1062 |
1062 |
0.60 |
|
|
|
14 |
A" |
780 |
780 |
1.28 |
|
|
|
15 |
A" |
202 |
202 |
1.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11443.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11443.1 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.111 |
|
|
|
2 |
C |
-0.358 |
|
|
|
3 |
Cl |
-0.184 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.942 |
1.754 |
0.000 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.755 |
0.764 |
0.000 |
y |
0.764 |
-26.465 |
0.000 |
z |
0.000 |
0.000 |
-25.135 |
|
Traceless |
| x | y | z |
x |
0.044 |
0.764 |
0.000 |
y |
0.764 |
-1.020 |
0.000 |
z |
0.000 |
0.000 |
0.976 |
|
Polar |
3z2-r2 | 1.951 |
x2-y2 | 0.710 |
xy | 0.764 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.805 |
-1.171 |
0.000 |
y |
-1.171 |
6.563 |
0.000 |
z |
0.000 |
0.000 |
5.163 |
<r2> (average value of r
2) Å
2
<r2> |
73.523 |
(<r2>)1/2 |
8.575 |