Vibrational Frequencies calculated at wB97X-D/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' |
3106 |
2970 |
29.96 |
|
|
|
2 |
A' |
1930 |
1845 |
290.05 |
|
|
|
3 |
A' |
1392 |
1331 |
1.26 |
|
|
|
4 |
A' |
1108 |
1060 |
260.25 |
|
|
|
5 |
A' |
680 |
650 |
20.57 |
|
|
|
6 |
A" |
1034 |
989 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4625.8 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4422.3 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.330 |
|
|
|
2 |
O |
-0.223 |
|
|
|
3 |
F |
-0.153 |
|
|
|
4 |
H |
0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.353 |
1.605 |
0.000 |
2.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.743 |
-1.122 |
0.000 |
y |
-1.122 |
-14.599 |
0.000 |
z |
0.000 |
0.000 |
-15.096 |
|
Traceless |
| x | y | z |
x |
-3.895 |
-1.122 |
0.000 |
y |
-1.122 |
2.320 |
0.000 |
z |
0.000 |
0.000 |
1.575 |
|
Polar |
3z2-r2 | 3.150 |
x2-y2 | -4.144 |
xy | -1.122 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.970 |
-0.034 |
0.000 |
y |
-0.034 |
2.227 |
0.000 |
z |
0.000 |
0.000 |
1.531 |
<r2> (average value of r
2) Å
2
<r2> |
34.621 |
(<r2>)1/2 |
5.884 |