Vibrational Frequencies calculated at SVWN/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' |
3166 |
3133 |
9.73 |
|
|
|
2 |
A' |
1820 |
1801 |
77.36 |
|
|
|
3 |
A' |
1356 |
1342 |
178.27 |
|
|
|
4 |
A' |
1265 |
1251 |
219.58 |
|
|
|
5 |
A' |
1181 |
1169 |
72.37 |
|
|
|
6 |
A' |
942 |
932 |
53.24 |
|
|
|
7 |
A' |
622 |
615 |
3.10 |
|
|
|
8 |
A' |
481 |
476 |
1.89 |
|
|
|
9 |
A' |
217 |
215 |
3.88 |
|
|
|
10 |
A" |
745 |
737 |
39.15 |
|
|
|
11 |
A" |
574 |
568 |
0.00 |
|
|
|
12 |
A" |
305 |
302 |
3.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6336.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6270.9 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.296 |
|
|
|
2 |
C |
-0.028 |
|
|
|
3 |
F |
-0.126 |
|
|
|
4 |
F |
-0.135 |
|
|
|
5 |
F |
-0.163 |
|
|
|
6 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.130 |
0.212 |
0.000 |
1.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.358 |
0.985 |
0.000 |
y |
0.985 |
-28.538 |
0.000 |
z |
0.000 |
0.000 |
-25.967 |
|
Traceless |
| x | y | z |
x |
2.895 |
0.985 |
0.000 |
y |
0.985 |
-3.375 |
0.000 |
z |
0.000 |
0.000 |
0.481 |
|
Polar |
3z2-r2 | 0.961 |
x2-y2 | 4.180 |
xy | 0.985 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.620 |
0.549 |
0.000 |
y |
0.549 |
4.432 |
0.000 |
z |
0.000 |
0.000 |
2.026 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |