Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
2740 |
2603 |
115.78 |
|
|
|
2 |
A1 |
1186 |
1128 |
104.78 |
|
|
|
3 |
A1 |
541 |
514 |
18.96 |
|
|
|
4 |
B1 |
939 |
892 |
75.79 |
|
|
|
5 |
B2 |
1481 |
1408 |
361.61 |
|
|
|
6 |
B2 |
1121 |
1065 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4003.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3804.8 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.466 |
|
|
|
2 |
H |
-0.059 |
|
|
|
3 |
F |
-0.203 |
|
|
|
4 |
F |
-0.203 |
|
|
|
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 |
0.698 |
0.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.057 |
0.000 |
0.000 |
y |
0.000 |
-17.422 |
0.000 |
z |
0.000 |
0.000 |
-15.596 |
|
Traceless |
| x | y | z |
x |
2.452 |
0.000 |
0.000 |
y |
0.000 |
-2.595 |
0.000 |
z |
0.000 |
0.000 |
0.143 |
|
Polar |
3z2-r2 | 0.286 |
x2-y2 | 3.365 |
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 |
1.359 |
0.000 |
0.000 |
y |
0.000 |
2.030 |
0.000 |
z |
0.000 |
0.000 |
1.972 |
<r2> (average value of r
2) Å
2
<r2> |
37.397 |
(<r2>)1/2 |
6.115 |