Vibrational Frequencies calculated at B2PLYP/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' |
3283 |
3283 |
15.53 |
|
|
|
2 |
A' |
1240 |
1240 |
21.60 |
|
|
|
3 |
A' |
964 |
964 |
15.69 |
|
|
|
4 |
A' |
510 |
510 |
3.46 |
|
|
|
5 |
A" |
1513 |
1513 |
70.89 |
|
|
|
6 |
A" |
1282 |
1282 |
22.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4396.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4396.1 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.106 |
|
|
|
2 |
H |
0.055 |
|
|
|
3 |
F |
-0.081 |
|
|
|
4 |
F |
-0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.482 |
0.435 |
0.000 |
0.649 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.338 |
-0.511 |
0.000 |
y |
-0.511 |
-13.364 |
0.000 |
z |
0.000 |
0.000 |
-14.730 |
|
Traceless |
| x | y | z |
x |
0.709 |
-0.511 |
0.000 |
y |
-0.511 |
0.670 |
0.000 |
z |
0.000 |
0.000 |
-1.379 |
|
Polar |
3z2-r2 | -2.758 |
x2-y2 | 0.026 |
xy | -0.511 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.486 |
-0.205 |
0.000 |
y |
-0.205 |
0.966 |
0.000 |
z |
0.000 |
0.000 |
1.382 |
<r2> (average value of r
2) Å
2
<r2> |
36.918 |
(<r2>)1/2 |
6.076 |