Vibrational Frequencies calculated at wB97X-D/STO-3G
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 |
3242 |
3242 |
11.84 |
39.43 |
0.03 |
0.05 |
2 |
A1 |
1648 |
1648 |
1.43 |
5.23 |
0.73 |
0.84 |
3 |
A1 |
1214 |
1214 |
11.84 |
2.98 |
0.48 |
0.64 |
4 |
E |
3396 |
3396 |
9.42 |
26.02 |
0.75 |
0.86 |
4 |
E |
3396 |
3396 |
9.42 |
26.02 |
0.75 |
0.86 |
5 |
E |
1674 |
1674 |
2.36 |
15.69 |
0.75 |
0.86 |
5 |
E |
1674 |
1674 |
2.36 |
15.69 |
0.75 |
0.86 |
6 |
E |
1233 |
1233 |
1.04 |
3.73 |
0.75 |
0.86 |
6 |
E |
1233 |
1233 |
1.05 |
3.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9355.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9355.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.114 |
|
|
|
2 |
F |
-0.106 |
|
|
|
3 |
H |
0.073 |
|
|
|
4 |
H |
0.073 |
|
|
|
5 |
H |
0.073 |
|
|
|
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 |
-0.969 |
0.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.807 |
0.000 |
0.000 |
y |
0.000 |
-10.807 |
0.000 |
z |
0.000 |
0.000 |
-11.118 |
|
Traceless |
| x | y | z |
x |
0.155 |
0.000 |
0.000 |
y |
0.000 |
0.155 |
0.000 |
z |
0.000 |
0.000 |
-0.310 |
|
Polar |
3z2-r2 | -0.621 |
x2-y2 | 0.000 |
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 |
0.857 |
0.000 |
0.000 |
y |
0.000 |
0.857 |
0.000 |
z |
0.000 |
0.000 |
1.138 |
<r2> (average value of r
2) Å
2
<r2> |
21.008 |
(<r2>)1/2 |
4.583 |