Vibrational Frequencies calculated at B3PW91/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 |
A' |
3832 |
3696 |
98.13 |
|
|
|
2 |
A' |
1408 |
1358 |
193.27 |
|
|
|
3 |
A' |
1285 |
1239 |
568.10 |
|
|
|
4 |
A' |
1104 |
1065 |
204.85 |
|
|
|
5 |
A' |
900 |
868 |
7.76 |
|
|
|
6 |
A' |
636 |
613 |
4.64 |
|
|
|
7 |
A' |
604 |
582 |
16.49 |
|
|
|
8 |
A' |
442 |
426 |
4.44 |
|
|
|
9 |
A" |
1165 |
1123 |
443.29 |
|
|
|
10 |
A" |
622 |
600 |
2.45 |
|
|
|
11 |
A" |
455 |
438 |
21.45 |
|
|
|
12 |
A" |
264 |
255 |
120.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6358.1 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 6131.1 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.437 |
|
|
|
2 |
O |
-0.291 |
|
|
|
3 |
F |
-0.134 |
|
|
|
4 |
F |
-0.158 |
|
|
|
5 |
F |
-0.158 |
|
|
|
6 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.067 |
-0.345 |
0.000 |
2.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.624 |
0.341 |
0.000 |
y |
0.341 |
-28.639 |
0.000 |
z |
0.000 |
0.000 |
-27.717 |
|
Traceless |
| x | y | z |
x |
6.554 |
0.341 |
0.000 |
y |
0.341 |
-3.969 |
0.000 |
z |
0.000 |
0.000 |
-2.585 |
|
Polar |
3z2-r2 | -5.171 |
x2-y2 | 7.015 |
xy | 0.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.937 |
0.009 |
0.000 |
y |
0.009 |
2.678 |
0.000 |
z |
0.000 |
0.000 |
2.571 |
<r2> (average value of r
2) Å
2
<r2> |
82.673 |
(<r2>)1/2 |
9.092 |