Vibrational Frequencies calculated at M06-2X/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 |
A' |
3328 |
3328 |
3.69 |
43.37 |
0.15 |
0.25 |
2 |
A' |
1660 |
1660 |
0.11 |
14.18 |
0.73 |
0.84 |
3 |
A' |
1420 |
1420 |
90.64 |
2.71 |
0.75 |
0.86 |
4 |
A' |
1264 |
1264 |
61.21 |
5.09 |
0.74 |
0.85 |
5 |
A' |
637 |
637 |
32.79 |
21.30 |
0.33 |
0.50 |
6 |
A' |
301 |
301 |
1.83 |
4.82 |
0.54 |
0.70 |
7 |
A" |
3440 |
3440 |
2.20 |
35.83 |
0.75 |
0.86 |
8 |
A" |
1322 |
1322 |
3.19 |
9.81 |
0.75 |
0.86 |
9 |
A" |
941 |
941 |
1.10 |
4.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7156.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7156.7 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.094 |
|
|
|
2 |
F |
-0.080 |
|
|
|
3 |
I |
-0.013 |
|
|
|
4 |
H |
0.093 |
|
|
|
5 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.127 |
-1.278 |
0.000 |
1.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.396 |
-2.149 |
0.000 |
y |
-2.149 |
-36.461 |
0.000 |
z |
0.000 |
0.000 |
-36.458 |
|
Traceless |
| x | y | z |
x |
0.064 |
-2.149 |
0.000 |
y |
-2.149 |
-0.035 |
0.000 |
z |
0.000 |
0.000 |
-0.029 |
|
Polar |
3z2-r2 | -0.058 |
x2-y2 | 0.066 |
xy | -2.149 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.282 |
-0.488 |
0.000 |
y |
-0.488 |
4.320 |
0.000 |
z |
0.000 |
0.000 |
1.001 |
<r2> (average value of r
2) Å
2
<r2> |
119.053 |
(<r2>)1/2 |
10.911 |