Vibrational Frequencies calculated at B2PLYP/TZVP
| 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 |
1758 |
1678 |
15.98 |
|
|
|
| 2 |
A1 |
1166 |
1112 |
352.02 |
|
|
|
| 3 |
A1 |
564 |
538 |
0.90 |
|
|
|
| 4 |
A1 |
338 |
323 |
2.84 |
|
|
|
| 5 |
A1 |
172 |
164 |
1.20 |
|
|
|
| 6 |
A2 |
546 |
521 |
0.00 |
|
|
|
| 7 |
A2 |
146 |
140 |
0.00 |
|
|
|
| 8 |
B1 |
339 |
323 |
0.24 |
|
|
|
| 9 |
B2 |
1206 |
1151 |
30.73 |
|
|
|
| 10 |
B2 |
964 |
920 |
179.17 |
|
|
|
| 11 |
B2 |
434 |
414 |
0.03 |
|
|
|
| 12 |
B2 |
419 |
400 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4025.3 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3841.8 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 B2PLYP/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.142 |
|
|
|
| 2 |
C |
0.142 |
|
|
|
| 3 |
F |
-0.141 |
|
|
|
| 4 |
F |
-0.141 |
|
|
|
| 5 |
Cl |
-0.001 |
|
|
|
| 6 |
Cl |
-0.001 |
|
|
|
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 |
-1.111 |
1.111 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.651 |
0.000 |
0.000 |
| y |
0.000 |
-46.391 |
0.000 |
| z |
0.000 |
0.000 |
-47.004 |
|
| Traceless |
| | x | y | z |
| x |
1.047 |
0.000 |
0.000 |
| y |
0.000 |
-0.063 |
0.000 |
| z |
0.000 |
0.000 |
-0.984 |
|
| Polar |
| 3z2-r2 | -1.967 |
| x2-y2 | 0.740 |
| 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 |
3.882 |
0.000 |
0.000 |
| y |
0.000 |
8.635 |
0.000 |
| z |
0.000 |
0.000 |
7.045 |
<r2> (average value of r
2) Å
2
| <r2> |
239.461 |
| (<r2>)1/2 |
15.475 |