Vibrational Frequencies calculated at B2PLYP/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 |
A' |
3170 |
3170 |
37.29 |
|
|
|
2 |
A' |
1195 |
1195 |
84.21 |
|
|
|
3 |
A' |
1047 |
1047 |
11.64 |
|
|
|
4 |
A' |
539 |
539 |
4.47 |
|
|
|
5 |
A" |
1387 |
1387 |
88.24 |
|
|
|
6 |
A" |
1219 |
1219 |
182.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4277.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4277.7 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.399 |
|
|
|
2 |
H |
0.105 |
|
|
|
3 |
F |
-0.252 |
|
|
|
4 |
F |
-0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.632 |
1.115 |
0.000 |
1.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.009 |
-0.788 |
0.000 |
y |
-0.788 |
-14.451 |
0.000 |
z |
0.000 |
0.000 |
-16.955 |
|
Traceless |
| x | y | z |
x |
0.693 |
-0.788 |
0.000 |
y |
-0.788 |
1.531 |
0.000 |
z |
0.000 |
0.000 |
-2.224 |
|
Polar |
3z2-r2 | -4.448 |
x2-y2 | -0.558 |
xy | -0.788 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.410 |
-0.285 |
0.000 |
y |
-0.285 |
1.790 |
0.000 |
z |
0.000 |
0.000 |
2.035 |
<r2> (average value of r
2) Å
2
<r2> |
36.380 |
(<r2>)1/2 |
6.032 |