Vibrational Frequencies calculated at M06-2X/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3263 |
3091 |
0.00 |
|
|
|
2 |
Ag |
1823 |
1726 |
0.00 |
|
|
|
3 |
Ag |
1346 |
1275 |
0.00 |
|
|
|
4 |
Ag |
1176 |
1114 |
0.00 |
|
|
|
5 |
Ag |
555 |
525 |
0.00 |
|
|
|
6 |
Au |
1011 |
957 |
79.26 |
|
|
|
7 |
Au |
341 |
323 |
9.25 |
|
|
|
8 |
Bg |
918 |
870 |
0.00 |
|
|
|
9 |
Bu |
3261 |
3088 |
4.71 |
|
|
|
10 |
Bu |
1342 |
1271 |
17.81 |
|
|
|
11 |
Bu |
1227 |
1163 |
158.32 |
|
|
|
12 |
Bu |
306 |
290 |
13.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8283.4 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7846.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.055 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
F |
-0.294 |
|
|
|
4 |
F |
-0.294 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.239 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.679 |
-2.455 |
0.000 |
y |
-2.455 |
-26.204 |
0.000 |
z |
0.000 |
0.000 |
-22.090 |
|
Traceless |
| x | y | z |
x |
5.468 |
-2.455 |
0.000 |
y |
-2.455 |
-5.819 |
0.000 |
z |
0.000 |
0.000 |
0.351 |
|
Polar |
3z2-r2 | 0.703 |
x2-y2 | 7.524 |
xy | -2.455 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.896 |
-0.488 |
0.000 |
y |
-0.488 |
4.064 |
0.000 |
z |
0.000 |
0.000 |
0.992 |
<r2> (average value of r
2) Å
2
<r2> |
82.124 |
(<r2>)1/2 |
9.062 |