Vibrational Frequencies calculated at M06-2X/6-31G*
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 |
1535 |
1453 |
8.09 |
6.31 |
0.74 |
0.85 |
2 |
?a |
1534 |
1453 |
1.54 |
18.89 |
0.75 |
0.86 |
3 |
?a |
1534 |
1453 |
1.53 |
18.86 |
0.75 |
0.86 |
4 |
A1 |
3082 |
2918 |
26.76 |
117.86 |
0.04 |
0.08 |
4 |
A1 |
1145 |
1085 |
94.16 |
4.99 |
0.54 |
0.70 |
5 |
E |
3163 |
2995 |
45.68 |
56.40 |
0.75 |
0.86 |
5 |
E |
3163 |
2995 |
45.35 |
56.41 |
0.75 |
0.86 |
6 |
E |
1215 |
1150 |
1.09 |
7.39 |
0.75 |
0.86 |
6 |
E |
1215 |
1150 |
1.09 |
7.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8792.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 8326.5 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.140 |
|
|
|
2 |
F |
-0.325 |
|
|
|
3 |
H |
0.155 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.155 |
|
|
|
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 |
-1.764 |
1.764 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.691 |
0.000 |
0.000 |
y |
0.000 |
-11.691 |
0.000 |
z |
0.000 |
0.000 |
-12.038 |
|
Traceless |
| x | y | z |
x |
0.173 |
0.000 |
0.000 |
y |
0.000 |
0.173 |
0.000 |
z |
0.000 |
0.000 |
-0.347 |
|
Polar |
3z2-r2 | -0.694 |
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 |
1.924 |
0.000 |
0.000 |
y |
0.000 |
1.930 |
-0.002 |
z |
0.000 |
-0.002 |
1.839 |
<r2> (average value of r
2) Å
2
<r2> |
20.902 |
(<r2>)1/2 |
4.572 |