Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3033 |
3033 |
39.93 |
|
|
|
2 |
A' |
1932 |
1932 |
97.93 |
|
|
|
3 |
A' |
1419 |
1419 |
56.37 |
|
|
|
4 |
A' |
1361 |
1361 |
173.59 |
|
|
|
5 |
A' |
1254 |
1254 |
207.92 |
|
|
|
6 |
A' |
869 |
869 |
37.05 |
|
|
|
7 |
A' |
722 |
722 |
42.06 |
|
|
|
8 |
A' |
538 |
538 |
18.12 |
|
|
|
9 |
A' |
440 |
440 |
4.57 |
|
|
|
10 |
A' |
260 |
260 |
6.62 |
|
|
|
11 |
A" |
1248 |
1248 |
319.73 |
|
|
|
12 |
A" |
999 |
999 |
10.14 |
|
|
|
13 |
A" |
540 |
540 |
2.03 |
|
|
|
14 |
A" |
323 |
323 |
1.21 |
|
|
|
15 |
A" |
98 |
98 |
14.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7518.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7518.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.621 |
|
|
|
2 |
C |
0.102 |
|
|
|
3 |
O |
-0.248 |
|
|
|
4 |
F |
-0.189 |
|
|
|
5 |
F |
-0.213 |
|
|
|
6 |
F |
-0.213 |
|
|
|
7 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.737 |
0.016 |
0.000 |
1.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.619 |
-2.781 |
0.000 |
y |
-2.781 |
-35.588 |
0.000 |
z |
0.000 |
0.000 |
-31.640 |
|
Traceless |
| x | y | z |
x |
2.995 |
-2.781 |
0.000 |
y |
-2.781 |
-4.458 |
0.000 |
z |
0.000 |
0.000 |
1.463 |
|
Polar |
3z2-r2 | 2.926 |
x2-y2 | 4.969 |
xy | -2.781 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.716 |
0.381 |
0.000 |
y |
0.381 |
3.811 |
0.000 |
z |
0.000 |
0.000 |
2.752 |
<r2> (average value of r
2) Å
2
<r2> |
126.679 |
(<r2>)1/2 |
11.255 |