Vibrational Frequencies calculated at B3LYP/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' |
3258 |
3149 |
3.54 |
43.89 |
0.70 |
0.82 |
2 |
A' |
3195 |
3089 |
9.53 |
122.89 |
0.27 |
0.43 |
3 |
A' |
3162 |
3057 |
1.00 |
58.93 |
0.18 |
0.30 |
4 |
A' |
1714 |
1657 |
101.63 |
19.68 |
0.07 |
0.13 |
5 |
A' |
1412 |
1365 |
4.41 |
3.75 |
0.49 |
0.66 |
6 |
A' |
1331 |
1287 |
1.75 |
16.17 |
0.56 |
0.71 |
7 |
A' |
1167 |
1128 |
100.70 |
1.51 |
0.23 |
0.38 |
8 |
A' |
937 |
906 |
42.00 |
4.42 |
0.38 |
0.55 |
9 |
A' |
485 |
469 |
4.32 |
1.92 |
0.67 |
0.80 |
10 |
A" |
970 |
938 |
33.66 |
1.04 |
0.75 |
0.86 |
11 |
A" |
887 |
858 |
53.79 |
1.91 |
0.75 |
0.86 |
12 |
A" |
732 |
708 |
2.09 |
4.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9624.2 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9304.6 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.136 |
|
|
|
2 |
C |
-0.271 |
|
|
|
3 |
F |
-0.218 |
|
|
|
4 |
H |
0.107 |
|
|
|
5 |
H |
0.127 |
|
|
|
6 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.117 |
0.846 |
0.000 |
1.401 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.525 |
-0.697 |
0.000 |
y |
-0.697 |
-15.459 |
0.000 |
z |
0.000 |
0.000 |
-18.917 |
|
Traceless |
| x | y | z |
x |
-0.337 |
-0.697 |
0.000 |
y |
-0.697 |
2.762 |
0.000 |
z |
0.000 |
0.000 |
-2.425 |
|
Polar |
3z2-r2 | -4.849 |
x2-y2 | -2.066 |
xy | -0.697 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.584 |
-0.548 |
0.000 |
y |
-0.548 |
3.379 |
0.000 |
z |
0.000 |
0.000 |
1.902 |
<r2> (average value of r
2) Å
2
<r2> |
43.022 |
(<r2>)1/2 |
6.559 |