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 |
A1 |
3107 |
2942 |
46.38 |
103.33 |
0.12 |
0.21 |
2 |
A1 |
1581 |
1497 |
4.90 |
9.35 |
0.75 |
0.86 |
3 |
A1 |
1178 |
1115 |
106.57 |
4.44 |
0.23 |
0.37 |
4 |
A1 |
533 |
505 |
5.48 |
1.57 |
0.74 |
0.85 |
5 |
A2 |
1296 |
1228 |
0.00 |
14.94 |
0.75 |
0.86 |
6 |
B1 |
3174 |
3006 |
66.66 |
47.14 |
0.75 |
0.86 |
7 |
B1 |
1206 |
1142 |
24.05 |
2.48 |
0.75 |
0.86 |
8 |
B2 |
1517 |
1437 |
52.70 |
5.35 |
0.75 |
0.86 |
9 |
B2 |
1194 |
1131 |
202.44 |
3.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7393.3 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 7001.4 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 |
0.305 |
|
|
|
2 |
H |
0.145 |
|
|
|
3 |
H |
0.145 |
|
|
|
4 |
F |
-0.298 |
|
|
|
5 |
F |
-0.298 |
|
|
|
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 |
1.803 |
1.803 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.048 |
0.000 |
0.000 |
y |
0.000 |
-18.312 |
0.000 |
z |
0.000 |
0.000 |
-14.864 |
|
Traceless |
| x | y | z |
x |
1.540 |
0.000 |
0.000 |
y |
0.000 |
-3.356 |
0.000 |
z |
0.000 |
0.000 |
1.816 |
|
Polar |
3z2-r2 | 3.632 |
x2-y2 | 3.264 |
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 |
1.973 |
0.000 |
0.000 |
y |
0.000 |
1.900 |
0.000 |
z |
0.000 |
0.000 |
1.913 |
<r2> (average value of r
2) Å
2
<r2> |
38.881 |
(<r2>)1/2 |
6.235 |