Vibrational Frequencies calculated at BLYP/Def2TZVPP
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' |
3184 |
3184 |
2.80 |
43.21 |
0.70 |
0.82 |
2 |
A' |
3120 |
3120 |
8.15 |
132.37 |
0.23 |
0.38 |
3 |
A' |
3093 |
3093 |
0.98 |
63.46 |
0.15 |
0.26 |
4 |
A' |
1646 |
1646 |
98.05 |
23.05 |
0.04 |
0.08 |
5 |
A' |
1379 |
1379 |
4.54 |
5.43 |
0.33 |
0.49 |
6 |
A' |
1299 |
1299 |
1.26 |
15.34 |
0.48 |
0.65 |
7 |
A' |
1120 |
1120 |
88.41 |
1.64 |
0.31 |
0.47 |
8 |
A' |
902 |
902 |
50.57 |
5.11 |
0.33 |
0.49 |
9 |
A' |
474 |
474 |
3.74 |
2.06 |
0.62 |
0.76 |
10 |
A" |
927 |
927 |
37.58 |
0.73 |
0.75 |
0.86 |
11 |
A" |
851 |
851 |
41.31 |
2.07 |
0.75 |
0.86 |
12 |
A" |
704 |
704 |
4.53 |
1.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9348.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9348.6 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 BLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.092 |
|
|
|
2 |
C |
-0.222 |
|
|
|
3 |
F |
-0.193 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
H |
0.109 |
|
|
|
6 |
H |
0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.120 |
0.798 |
0.000 |
1.375 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.801 |
-0.772 |
0.000 |
y |
-0.772 |
-15.879 |
0.000 |
z |
0.000 |
0.000 |
-19.273 |
|
Traceless |
| x | y | z |
x |
-0.225 |
-0.772 |
0.000 |
y |
-0.772 |
2.659 |
0.000 |
z |
0.000 |
0.000 |
-2.433 |
|
Polar |
3z2-r2 | -4.866 |
x2-y2 | -1.923 |
xy | -0.772 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.142 |
-0.482 |
0.000 |
y |
-0.482 |
3.822 |
0.000 |
z |
0.000 |
0.000 |
2.747 |
<r2> (average value of r
2) Å
2
<r2> |
43.755 |
(<r2>)1/2 |
6.615 |