Vibrational Frequencies calculated at B3LYP/Def2TZVPP
| 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 |
3119 |
3002 |
7.57 |
102.46 |
0.06 |
0.11 |
| 2 |
A1 |
1464 |
1409 |
0.03 |
9.00 |
0.73 |
0.84 |
| 3 |
A1 |
702 |
675 |
12.62 |
12.20 |
0.10 |
0.18 |
| 4 |
A1 |
279 |
269 |
0.42 |
5.70 |
0.51 |
0.67 |
| 5 |
A2 |
1173 |
1129 |
0.00 |
3.67 |
0.75 |
0.86 |
| 6 |
B1 |
3195 |
3076 |
0.00 |
54.28 |
0.75 |
0.86 |
| 7 |
B1 |
900 |
866 |
1.67 |
1.39 |
0.75 |
0.86 |
| 8 |
B2 |
1288 |
1240 |
41.20 |
1.07 |
0.75 |
0.86 |
| 9 |
B2 |
721 |
694 |
147.87 |
5.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6419.6 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6179.5 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 B3LYP/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.100 |
|
|
|
| 2 |
H |
0.162 |
|
|
|
| 3 |
H |
0.162 |
|
|
|
| 4 |
Cl |
-0.112 |
|
|
|
| 5 |
Cl |
-0.112 |
|
|
|
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 |
1.660 |
1.660 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.308 |
0.000 |
0.000 |
| y |
0.000 |
-33.783 |
0.000 |
| z |
0.000 |
0.000 |
-29.738 |
|
| Traceless |
| | x | y | z |
| x |
0.453 |
0.000 |
0.000 |
| y |
0.000 |
-3.260 |
0.000 |
| z |
0.000 |
0.000 |
2.807 |
|
| Polar |
| 3z2-r2 | 5.614 |
| x2-y2 | 2.475 |
| 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 |
4.077 |
0.000 |
0.000 |
| y |
0.000 |
7.323 |
0.000 |
| z |
0.000 |
0.000 |
4.872 |
<r2> (average value of r
2) Å
2
| <r2> |
105.277 |
| (<r2>)1/2 |
10.260 |