Vibrational Frequencies calculated at mPW1PW91/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 |
3251 |
2857 |
12.99 |
39.69 |
0.03 |
0.05 |
2 |
A1 |
1646 |
1447 |
1.32 |
5.24 |
0.73 |
0.84 |
3 |
A1 |
1221 |
1073 |
12.23 |
2.87 |
0.48 |
0.65 |
4 |
E |
3404 |
2992 |
10.33 |
26.19 |
0.75 |
0.86 |
4 |
E |
3404 |
2992 |
10.33 |
26.19 |
0.75 |
0.86 |
5 |
E |
1674 |
1471 |
2.56 |
15.54 |
0.75 |
0.86 |
5 |
E |
1674 |
1471 |
2.56 |
15.54 |
0.75 |
0.86 |
6 |
E |
1233 |
1084 |
0.89 |
3.66 |
0.75 |
0.86 |
6 |
E |
1233 |
1084 |
0.89 |
3.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9370.6 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 8235.8 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 mPW1PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
F |
-0.104 |
|
|
|
3 |
H |
0.076 |
|
|
|
4 |
H |
0.076 |
|
|
|
5 |
H |
0.076 |
|
|
|
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 |
-0.963 |
0.963 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.795 |
0.000 |
0.000 |
y |
0.000 |
-10.795 |
0.000 |
z |
0.000 |
0.000 |
-11.098 |
|
Traceless |
| x | y | z |
x |
0.151 |
0.000 |
0.000 |
y |
0.000 |
0.151 |
0.000 |
z |
0.000 |
0.000 |
-0.303 |
|
Polar |
3z2-r2 | -0.605 |
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 |
0.853 |
0.000 |
0.000 |
y |
0.000 |
0.853 |
0.000 |
z |
0.000 |
0.000 |
1.135 |
<r2> (average value of r
2) Å
2
<r2> |
20.952 |
(<r2>)1/2 |
4.577 |