Vibrational Frequencies calculated at B3LYP/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 |
1974 |
1905 |
491.03 |
8.62 |
0.20 |
0.33 |
2 |
A1 |
961 |
928 |
66.00 |
7.05 |
0.08 |
0.15 |
3 |
A1 |
579 |
559 |
5.92 |
1.48 |
0.75 |
0.86 |
4 |
B1 |
769 |
742 |
39.18 |
0.83 |
0.75 |
0.86 |
5 |
B2 |
1219 |
1177 |
458.50 |
0.46 |
0.75 |
0.86 |
6 |
B2 |
618 |
596 |
5.92 |
2.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3059.3 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2953.4 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.238 |
|
|
|
2 |
C |
0.503 |
|
|
|
3 |
F |
-0.133 |
|
|
|
4 |
F |
-0.133 |
|
|
|
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 |
-0.992 |
0.992 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.848 |
0.000 |
0.000 |
y |
0.000 |
-21.521 |
0.000 |
z |
0.000 |
0.000 |
-23.439 |
|
Traceless |
| x | y | z |
x |
3.632 |
0.000 |
0.000 |
y |
0.000 |
-0.377 |
0.000 |
z |
0.000 |
0.000 |
-3.255 |
|
Polar |
3z2-r2 | -6.510 |
x2-y2 | 2.673 |
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 |
1.462 |
0.000 |
0.000 |
y |
0.000 |
2.282 |
0.000 |
z |
0.000 |
0.000 |
2.993 |
<r2> (average value of r
2) Å
2
<r2> |
55.001 |
(<r2>)1/2 |
7.416 |