Vibrational Frequencies calculated at M06-2X/daug-cc-pVDZ
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' |
3313 |
3313 |
0.41 |
41.03 |
0.69 |
0.82 |
2 |
A' |
3239 |
3239 |
3.58 |
116.79 |
0.21 |
0.35 |
3 |
A' |
3203 |
3203 |
2.35 |
68.44 |
0.10 |
0.18 |
4 |
A' |
1749 |
1749 |
111.65 |
48.05 |
0.03 |
0.06 |
5 |
A' |
1401 |
1401 |
5.21 |
4.34 |
0.31 |
0.48 |
6 |
A' |
1325 |
1325 |
1.04 |
15.46 |
0.37 |
0.54 |
7 |
A' |
1182 |
1182 |
108.24 |
2.54 |
0.14 |
0.24 |
8 |
A' |
943 |
943 |
35.17 |
4.24 |
0.30 |
0.46 |
9 |
A' |
481 |
481 |
4.15 |
1.36 |
0.55 |
0.71 |
10 |
A" |
982 |
982 |
19.70 |
1.47 |
0.75 |
0.86 |
11 |
A" |
939 |
939 |
66.72 |
2.19 |
0.75 |
0.86 |
12 |
A" |
737 |
737 |
3.99 |
0.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9747.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9747.2 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.948 |
|
|
|
2 |
C |
0.809 |
|
|
|
3 |
F |
-0.649 |
|
|
|
4 |
H |
-0.638 |
|
|
|
5 |
H |
-0.552 |
|
|
|
6 |
H |
-0.918 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.193 |
0.813 |
0.000 |
1.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.676 |
-0.885 |
0.000 |
y |
-0.885 |
-15.556 |
0.000 |
z |
0.000 |
0.000 |
-19.300 |
|
Traceless |
| x | y | z |
x |
-0.248 |
-0.885 |
0.000 |
y |
-0.885 |
2.932 |
0.000 |
z |
0.000 |
0.000 |
-2.684 |
|
Polar |
3z2-r2 | -5.368 |
x2-y2 | -2.121 |
xy | -0.885 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.103 |
-0.468 |
0.000 |
y |
-0.468 |
4.040 |
0.000 |
z |
0.000 |
0.000 |
3.224 |
<r2> (average value of r
2) Å
2
<r2> |
43.102 |
(<r2>)1/2 |
6.565 |