Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
2020 |
1932 |
503.65 |
10.13 |
0.21 |
0.35 |
2 |
A1 |
991 |
948 |
60.57 |
7.54 |
0.07 |
0.14 |
3 |
A1 |
575 |
550 |
6.20 |
1.20 |
0.75 |
0.85 |
4 |
B1 |
776 |
742 |
40.36 |
0.76 |
0.75 |
0.86 |
5 |
B2 |
1279 |
1224 |
462.77 |
0.89 |
0.75 |
0.86 |
6 |
B2 |
615 |
588 |
8.71 |
2.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3127.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2991.5 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.380 |
|
|
|
2 |
C |
0.881 |
|
|
|
3 |
F |
-0.250 |
|
|
|
4 |
F |
-0.250 |
|
|
|
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 |
-1.036 |
1.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.803 |
0.000 |
0.000 |
y |
0.000 |
-21.291 |
0.000 |
z |
0.000 |
0.000 |
-23.256 |
|
Traceless |
| x | y | z |
x |
3.470 |
0.000 |
0.000 |
y |
0.000 |
-0.261 |
0.000 |
z |
0.000 |
0.000 |
-3.209 |
|
Polar |
3z2-r2 | -6.418 |
x2-y2 | 2.488 |
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 |
1.647 |
0.000 |
0.000 |
y |
0.000 |
2.451 |
0.000 |
z |
0.000 |
0.000 |
3.170 |
<r2> (average value of r
2) Å
2
<r2> |
54.727 |
(<r2>)1/2 |
7.398 |