Vibrational Frequencies calculated at BLYP/6-31G*
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' |
3061 |
3036 |
14.38 |
|
|
|
2 |
A' |
1466 |
1454 |
7.41 |
|
|
|
3 |
A' |
1155 |
1145 |
85.97 |
|
|
|
4 |
A' |
559 |
555 |
40.27 |
|
|
|
5 |
A" |
3204 |
3178 |
30.71 |
|
|
|
6 |
A" |
1149 |
1140 |
6.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5296.7 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 5253.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.050 |
|
|
|
2 |
F |
-0.212 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.399 |
1.052 |
0.000 |
1.125 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.038 |
0.430 |
0.000 |
y |
0.430 |
-11.094 |
0.000 |
z |
0.000 |
0.000 |
-10.489 |
|
Traceless |
| x | y | z |
x |
-1.246 |
0.430 |
0.000 |
y |
0.430 |
0.169 |
0.000 |
z |
0.000 |
0.000 |
1.077 |
|
Polar |
3z2-r2 | 2.154 |
x2-y2 | -0.944 |
xy | 0.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.050 |
-0.128 |
0.000 |
y |
-0.128 |
2.011 |
0.000 |
z |
0.000 |
0.000 |
1.881 |
<r2> (average value of r
2) Å
2
<r2> |
18.441 |
(<r2>)1/2 |
4.294 |