Vibrational Frequencies calculated at HF/CEP-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 |
A1 |
3474 |
3119 |
23.43 |
|
|
|
2 |
A1 |
1965 |
1765 |
69.83 |
|
|
|
3 |
A1 |
1380 |
1240 |
53.46 |
|
|
|
4 |
A1 |
1115 |
1001 |
88.30 |
|
|
|
5 |
A1 |
251 |
226 |
3.18 |
|
|
|
6 |
A2 |
960 |
862 |
0.00 |
|
|
|
7 |
A2 |
537 |
482 |
0.00 |
|
|
|
8 |
B1 |
871 |
782 |
55.32 |
|
|
|
9 |
B2 |
3443 |
3091 |
1.48 |
|
|
|
10 |
B2 |
1498 |
1345 |
66.41 |
|
|
|
11 |
B2 |
1241 |
1115 |
170.82 |
|
|
|
12 |
B2 |
820 |
736 |
35.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8777.3 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 7882.0 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.012 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
F |
-0.219 |
|
|
|
4 |
F |
-0.219 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.207 |
|
|
|
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 |
2.871 |
2.871 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.561 |
0.000 |
0.000 |
y |
0.000 |
-22.287 |
0.000 |
z |
0.000 |
0.000 |
-19.428 |
|
Traceless |
| x | y | z |
x |
-1.704 |
0.000 |
0.000 |
y |
0.000 |
-1.292 |
0.000 |
z |
0.000 |
0.000 |
2.995 |
|
Polar |
3z2-r2 | 5.991 |
x2-y2 | -0.274 |
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 |
1.981 |
0.000 |
0.000 |
y |
0.000 |
4.776 |
0.000 |
z |
0.000 |
0.000 |
2.708 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |