Vibrational Frequencies calculated at B3LYP/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3275 |
2923 |
1.46 |
|
|
|
2 |
A' |
1616 |
1442 |
5.95 |
|
|
|
3 |
A' |
1316 |
1174 |
19.20 |
|
|
|
4 |
A' |
695 |
620 |
23.63 |
|
|
|
5 |
A" |
3453 |
3082 |
9.93 |
|
|
|
6 |
A" |
1199 |
1070 |
12.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5777.1 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 5155.5 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.073 |
|
|
|
2 |
F |
-0.050 |
|
|
|
3 |
H |
0.061 |
|
|
|
4 |
H |
0.061 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.382 |
0.349 |
0.000 |
0.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.566 |
-0.398 |
0.000 |
y |
-0.398 |
-10.392 |
0.000 |
z |
0.000 |
0.000 |
-9.795 |
|
Traceless |
| x | y | z |
x |
-0.473 |
-0.398 |
0.000 |
y |
-0.398 |
-0.211 |
0.000 |
z |
0.000 |
0.000 |
0.684 |
|
Polar |
3z2-r2 | 1.368 |
x2-y2 | -0.174 |
xy | -0.398 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.349 |
-0.069 |
0.000 |
y |
-0.069 |
1.253 |
0.000 |
z |
0.000 |
0.000 |
0.891 |
<r2> (average value of r
2) Å
2
<r2> |
18.043 |
(<r2>)1/2 |
4.248 |