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 |
3274 |
3108 |
12.48 |
|
|
|
2 |
A1 |
1817 |
1725 |
47.52 |
|
|
|
3 |
A1 |
1303 |
1237 |
35.71 |
|
|
|
4 |
A1 |
1055 |
1002 |
57.25 |
|
|
|
5 |
A1 |
222 |
211 |
2.10 |
|
|
|
6 |
A2 |
856 |
813 |
0.00 |
|
|
|
7 |
A2 |
502 |
477 |
0.00 |
|
|
|
8 |
B1 |
795 |
755 |
32.71 |
|
|
|
9 |
B2 |
3249 |
3085 |
0.43 |
|
|
|
10 |
B2 |
1427 |
1355 |
40.03 |
|
|
|
11 |
B2 |
1178 |
1118 |
105.58 |
|
|
|
12 |
B2 |
776 |
736 |
27.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8227.4 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 7810.3 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 |
0.095 |
|
|
|
2 |
C |
0.095 |
|
|
|
3 |
F |
-0.261 |
|
|
|
4 |
F |
-0.261 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.167 |
|
|
|
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 |
2.181 |
2.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.796 |
0.000 |
0.000 |
y |
0.000 |
-21.442 |
0.000 |
z |
0.000 |
0.000 |
-19.118 |
|
Traceless |
| x | y | z |
x |
-1.516 |
0.000 |
0.000 |
y |
0.000 |
-0.985 |
0.000 |
z |
0.000 |
0.000 |
2.501 |
|
Polar |
3z2-r2 | 5.003 |
x2-y2 | -0.354 |
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 |
1.684 |
0.000 |
0.000 |
y |
0.000 |
4.583 |
0.000 |
z |
0.000 |
0.000 |
3.120 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |