Vibrational Frequencies calculated at HF/Def2TZVPP
| 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 |
3231 |
2928 |
52.87 |
108.06 |
0.09 |
0.16 |
| 2 |
A1 |
1678 |
1521 |
2.02 |
3.34 |
0.74 |
0.85 |
| 3 |
A1 |
1232 |
1117 |
137.30 |
4.17 |
0.24 |
0.39 |
| 4 |
A1 |
584 |
529 |
6.69 |
1.08 |
0.67 |
0.80 |
| 5 |
A2 |
1399 |
1268 |
0.00 |
5.91 |
0.75 |
0.86 |
| 6 |
B1 |
3298 |
2989 |
50.20 |
38.62 |
0.75 |
0.86 |
| 7 |
B1 |
1298 |
1177 |
27.95 |
0.94 |
0.75 |
0.86 |
| 8 |
B2 |
1604 |
1454 |
28.35 |
1.16 |
0.75 |
0.86 |
| 9 |
B2 |
1231 |
1115 |
277.97 |
3.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7777.3 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7049.4 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/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.467 |
|
|
|
| 2 |
H |
0.042 |
|
|
|
| 3 |
H |
0.042 |
|
|
|
| 4 |
F |
-0.275 |
|
|
|
| 5 |
F |
-0.275 |
|
|
|
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 |
2.072 |
2.072 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.997 |
0.000 |
0.000 |
| y |
0.000 |
-19.010 |
0.000 |
| z |
0.000 |
0.000 |
-15.083 |
|
| Traceless |
| | x | y | z |
| x |
2.049 |
0.000 |
0.000 |
| y |
0.000 |
-3.969 |
0.000 |
| z |
0.000 |
0.000 |
1.920 |
|
| Polar |
| 3z2-r2 | 3.841 |
| x2-y2 | 4.012 |
| 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 |
2.008 |
0.000 |
0.000 |
| y |
0.000 |
2.165 |
0.000 |
| z |
0.000 |
0.000 |
2.088 |
<r2> (average value of r
2) Å
2
| <r2> |
38.157 |
| (<r2>)1/2 |
6.177 |