Vibrational Frequencies calculated at PBEPBE/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 |
16.46 |
|
|
|
2 |
A' |
1440 |
1430 |
0.33 |
|
|
|
3 |
A' |
1277 |
1268 |
35.91 |
|
|
|
4 |
A' |
1056 |
1049 |
185.32 |
|
|
|
5 |
A' |
608 |
604 |
68.80 |
|
|
|
6 |
A' |
297 |
295 |
0.42 |
|
|
|
7 |
A" |
3093 |
3072 |
6.09 |
|
|
|
8 |
A" |
1202 |
1194 |
2.06 |
|
|
|
9 |
A" |
906 |
900 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6445.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6401.4 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
F |
-0.157 |
|
|
|
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 |
|
1.542 |
-0.752 |
0.000 |
1.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.345 |
-2.905 |
0.000 |
y |
-2.905 |
-29.811 |
0.000 |
z |
0.000 |
0.000 |
-29.361 |
|
Traceless |
| x | y | z |
x |
0.241 |
-2.905 |
0.000 |
y |
-2.905 |
-0.458 |
0.000 |
z |
0.000 |
0.000 |
0.217 |
|
Polar |
3z2-r2 | 0.434 |
x2-y2 | 0.466 |
xy | -2.905 |
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 |
-0.436 |
0.000 |
y |
-0.436 |
6.471 |
0.000 |
z |
0.000 |
0.000 |
3.831 |
<r2> (average value of r
2) Å
2
<r2> |
92.324 |
(<r2>)1/2 |
9.609 |