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 |
A1 |
2963 |
2956 |
54.62 |
111.02 |
0.11 |
0.21 |
| 2 |
A1 |
1495 |
1491 |
1.81 |
7.35 |
0.73 |
0.85 |
| 3 |
A1 |
1051 |
1048 |
97.47 |
4.03 |
0.30 |
0.46 |
| 4 |
A1 |
498 |
497 |
3.62 |
2.34 |
0.72 |
0.84 |
| 5 |
A2 |
1232 |
1229 |
0.00 |
13.00 |
0.75 |
0.86 |
| 6 |
B1 |
3032 |
3024 |
69.74 |
54.66 |
0.75 |
0.86 |
| 7 |
B1 |
1149 |
1146 |
18.51 |
2.59 |
0.75 |
0.86 |
| 8 |
B2 |
1437 |
1433 |
29.04 |
6.10 |
0.75 |
0.86 |
| 9 |
B2 |
1014 |
1011 |
235.34 |
2.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6935.3 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 6917.9 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 BLYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.092 |
|
|
|
| 2 |
H |
0.175 |
|
|
|
| 3 |
H |
0.175 |
|
|
|
| 4 |
F |
-0.221 |
|
|
|
| 5 |
F |
-0.221 |
|
|
|
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 |
1.843 |
1.843 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.290 |
0.000 |
0.000 |
| y |
0.000 |
-18.871 |
0.000 |
| z |
0.000 |
0.000 |
-15.226 |
|
| Traceless |
| | x | y | z |
| x |
1.759 |
0.000 |
0.000 |
| y |
0.000 |
-3.613 |
0.000 |
| z |
0.000 |
0.000 |
1.854 |
|
| Polar |
| 3z2-r2 | 3.708 |
| x2-y2 | 3.582 |
| 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 |
1.922 |
0.000 |
0.000 |
| y |
0.000 |
2.135 |
0.000 |
| z |
0.000 |
0.000 |
2.003 |
<r2> (average value of r
2) Å
2
| <r2> |
40.283 |
| (<r2>)1/2 |
6.347 |