Vibrational Frequencies calculated at HF/6-31+G**
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' |
1474 |
1333 |
349.78 |
|
|
|
2 |
A' |
1421 |
1285 |
396.56 |
|
|
|
3 |
A' |
1206 |
1091 |
82.18 |
|
|
|
4 |
A' |
988 |
893 |
3.90 |
|
|
|
5 |
A' |
755 |
683 |
16.42 |
|
|
|
6 |
A' |
637 |
576 |
6.57 |
|
|
|
7 |
A' |
481 |
435 |
1.14 |
|
|
|
8 |
A' |
293 |
265 |
1.99 |
|
|
|
9 |
A" |
1426 |
1290 |
438.13 |
|
|
|
10 |
A" |
665 |
601 |
8.96 |
|
|
|
11 |
A" |
474 |
428 |
0.01 |
|
|
|
12 |
A" |
150 |
136 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4984.9 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 4507.4 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.582 |
|
|
|
2 |
O |
-0.219 |
|
|
|
3 |
F |
-0.103 |
|
|
|
4 |
F |
-0.422 |
|
|
|
5 |
F |
-0.419 |
|
|
|
6 |
F |
-0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.243 |
0.223 |
0.000 |
0.330 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.162 |
-0.029 |
0.000 |
y |
-0.029 |
-30.955 |
0.000 |
z |
0.000 |
0.000 |
-30.928 |
|
Traceless |
| x | y | z |
x |
-0.220 |
-0.029 |
0.000 |
y |
-0.029 |
0.090 |
0.000 |
z |
0.000 |
0.000 |
0.130 |
|
Polar |
3z2-r2 | 0.260 |
x2-y2 | -0.207 |
xy | -0.029 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.053 |
0.530 |
0.000 |
y |
0.530 |
3.392 |
0.000 |
z |
0.000 |
0.000 |
2.564 |
<r2> (average value of r
2) Å
2
<r2> |
116.081 |
(<r2>)1/2 |
10.774 |