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 |
A1 |
3153 |
3026 |
4.22 |
87.24 |
0.09 |
0.16 |
| 2 |
A1 |
1515 |
1454 |
1.41 |
15.61 |
0.74 |
0.85 |
| 3 |
A1 |
699 |
671 |
12.93 |
13.68 |
0.12 |
0.21 |
| 4 |
A1 |
289 |
278 |
0.56 |
7.81 |
0.54 |
0.71 |
| 5 |
A2 |
1228 |
1179 |
0.00 |
15.60 |
0.75 |
0.86 |
| 6 |
B1 |
3231 |
3101 |
0.07 |
57.46 |
0.75 |
0.86 |
| 7 |
B1 |
919 |
882 |
4.56 |
3.59 |
0.75 |
0.86 |
| 8 |
B2 |
1335 |
1281 |
26.47 |
5.98 |
0.75 |
0.86 |
| 9 |
B2 |
713 |
684 |
144.05 |
4.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6540.8 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 6278.5 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 |
-0.643 |
|
|
|
| 2 |
H |
0.311 |
|
|
|
| 3 |
H |
0.311 |
|
|
|
| 4 |
Cl |
0.010 |
|
|
|
| 5 |
Cl |
0.010 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.898 |
1.898 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.419 |
0.000 |
0.000 |
| y |
0.000 |
-34.234 |
0.000 |
| z |
0.000 |
0.000 |
-29.701 |
|
| Traceless |
| | x | y | z |
| x |
0.548 |
0.000 |
0.000 |
| y |
0.000 |
-3.674 |
0.000 |
| z |
0.000 |
0.000 |
3.125 |
|
| Polar |
| 3z2-r2 | 6.251 |
| x2-y2 | 2.815 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.781 |
0.000 |
0.000 |
| y |
0.000 |
6.067 |
0.000 |
| z |
0.000 |
0.000 |
3.616 |
<r2> (average value of r
2) Å
2
| <r2> |
105.548 |
| (<r2>)1/2 |
10.274 |