Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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' |
3012 |
2991 |
16.43 |
|
|
|
2 |
A' |
1440 |
1430 |
0.33 |
|
|
|
3 |
A' |
1277 |
1268 |
36.16 |
|
|
|
4 |
A' |
1057 |
1050 |
185.61 |
|
|
|
5 |
A' |
611 |
607 |
68.40 |
|
|
|
6 |
A' |
298 |
296 |
0.41 |
|
|
|
7 |
A" |
3094 |
3072 |
6.05 |
|
|
|
8 |
A" |
1202 |
1194 |
2.06 |
|
|
|
9 |
A" |
907 |
900 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6448.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6404.4 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
F |
-0.156 |
|
|
|
3 |
Br |
-0.114 |
|
|
|
4 |
H |
0.085 |
|
|
|
5 |
H |
0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.543 |
-0.754 |
0.000 |
1.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.345 |
-2.906 |
0.000 |
y |
-2.906 |
-29.807 |
0.000 |
z |
0.000 |
0.000 |
-29.361 |
|
Traceless |
| x | y | z |
x |
0.239 |
-2.906 |
0.000 |
y |
-2.906 |
-0.454 |
0.000 |
z |
0.000 |
0.000 |
0.215 |
|
Polar |
3z2-r2 | 0.430 |
x2-y2 | 0.462 |
xy | -2.906 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.070 |
-0.437 |
0.000 |
y |
-0.437 |
6.473 |
0.000 |
z |
0.000 |
0.000 |
3.830 |
<r2> (average value of r
2) Å
2
<r2> |
92.350 |
(<r2>)1/2 |
9.610 |