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 |
3067 |
2911 |
30.57 |
116.19 |
0.04 |
0.07 |
2 |
A1 |
1533 |
1455 |
8.15 |
6.48 |
0.73 |
0.84 |
3 |
A1 |
1129 |
1072 |
94.43 |
4.54 |
0.56 |
0.72 |
4 |
E |
3151 |
2991 |
48.37 |
56.10 |
0.75 |
0.86 |
4 |
E |
3151 |
2991 |
48.37 |
56.10 |
0.75 |
0.86 |
5 |
E |
1528 |
1451 |
1.75 |
18.17 |
0.75 |
0.86 |
5 |
E |
1528 |
1451 |
1.75 |
18.18 |
0.75 |
0.86 |
6 |
E |
1212 |
1150 |
0.67 |
7.05 |
0.75 |
0.86 |
6 |
E |
1212 |
1150 |
0.67 |
7.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8754.6 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8310.8 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 |
-0.151 |
|
|
|
2 |
F |
-0.315 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.156 |
|
|
|
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 |
-1.727 |
1.727 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.625 |
0.000 |
0.000 |
y |
0.000 |
-11.625 |
0.000 |
z |
0.000 |
0.000 |
-11.950 |
|
Traceless |
| x | y | z |
x |
0.163 |
0.000 |
0.000 |
y |
0.000 |
0.163 |
0.000 |
z |
0.000 |
0.000 |
-0.326 |
|
Polar |
3z2-r2 | -0.651 |
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 |
1.900 |
0.000 |
0.000 |
y |
0.000 |
1.900 |
0.000 |
z |
0.000 |
0.000 |
1.852 |
<r2> (average value of r
2) Å
2
<r2> |
20.839 |
(<r2>)1/2 |
4.565 |