Vibrational Frequencies calculated at BLYP/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' |
3679 |
3665 |
68.35 |
|
|
|
2 |
A' |
1358 |
1352 |
139.18 |
|
|
|
3 |
A' |
1208 |
1203 |
536.07 |
|
|
|
4 |
A' |
1041 |
1037 |
217.68 |
|
|
|
5 |
A' |
837 |
834 |
9.09 |
|
|
|
6 |
A' |
594 |
592 |
2.48 |
|
|
|
7 |
A' |
567 |
564 |
13.75 |
|
|
|
8 |
A' |
417 |
416 |
3.80 |
|
|
|
9 |
A" |
1079 |
1074 |
403.19 |
|
|
|
10 |
A" |
578 |
576 |
0.79 |
|
|
|
11 |
A" |
429 |
427 |
19.14 |
|
|
|
12 |
A" |
222 |
221 |
105.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6003.7 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 5980.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.576 |
|
|
|
2 |
O |
-0.290 |
|
|
|
3 |
F |
-0.161 |
|
|
|
4 |
F |
-0.192 |
|
|
|
5 |
F |
-0.192 |
|
|
|
6 |
H |
0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.006 |
-0.279 |
0.000 |
2.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.565 |
0.338 |
0.000 |
y |
0.338 |
-28.244 |
0.000 |
z |
0.000 |
0.000 |
-27.379 |
|
Traceless |
| x | y | z |
x |
6.247 |
0.338 |
0.000 |
y |
0.338 |
-3.772 |
0.000 |
z |
0.000 |
0.000 |
-2.475 |
|
Polar |
3z2-r2 | -4.949 |
x2-y2 | 6.679 |
xy | 0.338 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.851 |
0.020 |
0.000 |
y |
0.020 |
2.461 |
0.000 |
z |
0.000 |
0.000 |
2.313 |
<r2> (average value of r
2) Å
2
<r2> |
84.690 |
(<r2>)1/2 |
9.203 |