Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3336 |
3031 |
6.56 |
|
|
|
2 |
A1 |
1917 |
1742 |
408.56 |
|
|
|
3 |
A1 |
1533 |
1393 |
8.90 |
|
|
|
4 |
A1 |
1030 |
936 |
93.21 |
|
|
|
5 |
A1 |
607 |
552 |
5.31 |
|
|
|
6 |
A2 |
794 |
722 |
0.00 |
|
|
|
7 |
B1 |
964 |
875 |
86.26 |
|
|
|
8 |
B1 |
718 |
653 |
0.00 |
|
|
|
9 |
B2 |
3436 |
3122 |
0.05 |
|
|
|
10 |
B2 |
1467 |
1333 |
251.05 |
|
|
|
11 |
B2 |
1057 |
960 |
20.70 |
|
|
|
12 |
B2 |
479 |
435 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8668.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7875.8 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.500 |
|
|
|
2 |
C |
1.142 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
F |
-0.477 |
|
|
|
6 |
F |
-0.477 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.315 |
1.315 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.578 |
0.000 |
0.000 |
y |
0.000 |
-22.325 |
0.000 |
z |
0.000 |
0.000 |
-20.515 |
|
Traceless |
| x | y | z |
x |
-1.158 |
0.000 |
0.000 |
y |
0.000 |
-0.779 |
0.000 |
z |
0.000 |
0.000 |
1.937 |
|
Polar |
3z2-r2 | 3.874 |
x2-y2 | -0.253 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.031 |
0.000 |
0.000 |
y |
0.000 |
3.495 |
0.000 |
z |
0.000 |
0.000 |
4.987 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |