Vibrational Frequencies calculated at B1B95/6-31G
| 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 |
3137 |
2992 |
30.92 |
104.38 |
0.11 |
0.20 |
| 2 |
A1 |
1566 |
1493 |
0.63 |
9.96 |
0.74 |
0.85 |
| 3 |
A1 |
1077 |
1027 |
83.79 |
5.99 |
0.19 |
0.32 |
| 4 |
A1 |
480 |
458 |
8.76 |
2.70 |
0.73 |
0.85 |
| 5 |
A2 |
1257 |
1199 |
0.00 |
16.41 |
0.75 |
0.86 |
| 6 |
B1 |
3227 |
3077 |
43.40 |
44.51 |
0.75 |
0.86 |
| 7 |
B1 |
1152 |
1099 |
15.85 |
3.96 |
0.75 |
0.86 |
| 8 |
B2 |
1476 |
1407 |
23.85 |
6.29 |
0.75 |
0.86 |
| 9 |
B2 |
1100 |
1049 |
179.55 |
4.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7235.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 6900.6 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 B1B95/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.311 |
|
|
|
| 2 |
H |
0.173 |
|
|
|
| 3 |
H |
0.173 |
|
|
|
| 4 |
F |
-0.329 |
|
|
|
| 5 |
F |
-0.329 |
|
|
|
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 |
2.373 |
2.373 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.933 |
0.000 |
0.000 |
| y |
0.000 |
-19.487 |
0.000 |
| z |
0.000 |
0.000 |
-14.818 |
|
| Traceless |
| | x | y | z |
| x |
2.219 |
0.000 |
0.000 |
| y |
0.000 |
-4.612 |
0.000 |
| z |
0.000 |
0.000 |
2.393 |
|
| Polar |
| 3z2-r2 | 4.785 |
| x2-y2 | 4.554 |
| 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 |
1.612 |
0.000 |
0.000 |
| y |
0.000 |
1.911 |
0.000 |
| z |
0.000 |
0.000 |
1.697 |
<r2> (average value of r
2) Å
2
| <r2> |
40.779 |
| (<r2>)1/2 |
6.386 |