Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
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 |
2188 |
2090 |
22.93 |
|
|
|
2 |
A1 |
1198 |
1145 |
48.60 |
|
|
|
3 |
A1 |
1030 |
984 |
39.33 |
|
|
|
4 |
E |
2331 |
2226 |
25.75 |
|
|
|
5 |
E |
2331 |
2226 |
25.75 |
|
|
|
6 |
E |
1101 |
1052 |
0.38 |
|
|
|
7 |
E |
1101 |
1052 |
0.38 |
|
|
|
8 |
E |
939 |
896 |
2.02 |
|
|
|
9 |
E |
939 |
896 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6578.6 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 6282.6 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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.199 |
|
|
|
2 |
F |
-0.180 |
|
|
|
3 |
H |
0.126 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.126 |
|
|
|
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 |
-1.639 |
1.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.667 |
0.000 |
0.000 |
y |
0.000 |
-11.667 |
0.000 |
z |
0.000 |
0.000 |
-12.190 |
|
Traceless |
| x | y | z |
x |
0.262 |
0.000 |
0.000 |
y |
0.000 |
0.262 |
0.000 |
z |
0.000 |
0.000 |
-0.523 |
|
Polar |
3z2-r2 | -1.047 |
x2-y2 | 0.000 |
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 |
2.047 |
0.000 |
0.000 |
y |
0.000 |
2.047 |
0.000 |
z |
0.000 |
0.000 |
2.071 |
<r2> (average value of r
2) Å
2
<r2> |
20.901 |
(<r2>)1/2 |
4.572 |