Vibrational Frequencies calculated at HF/CEP-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 |
2016 |
1817 |
547.23 |
12.44 |
0.33 |
0.50 |
2 |
A1 |
978 |
881 |
51.29 |
9.89 |
0.10 |
0.18 |
3 |
A1 |
566 |
510 |
12.04 |
1.62 |
0.74 |
0.85 |
4 |
B1 |
770 |
694 |
78.48 |
2.23 |
0.75 |
0.86 |
5 |
B2 |
1308 |
1179 |
452.90 |
1.61 |
0.75 |
0.86 |
6 |
B2 |
624 |
563 |
25.53 |
3.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3130.8 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 2822.1 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.088 |
|
|
|
2 |
C |
0.445 |
|
|
|
3 |
F |
-0.178 |
|
|
|
4 |
F |
-0.178 |
|
|
|
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 |
-0.868 |
0.868 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.842 |
0.000 |
0.000 |
y |
0.000 |
-23.152 |
0.000 |
z |
0.000 |
0.000 |
-25.296 |
|
Traceless |
| x | y | z |
x |
5.382 |
0.000 |
0.000 |
y |
0.000 |
-1.083 |
0.000 |
z |
0.000 |
0.000 |
-4.299 |
|
Polar |
3z2-r2 | -8.598 |
x2-y2 | 4.309 |
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 |
1.048 |
0.000 |
0.000 |
y |
0.000 |
1.694 |
0.000 |
z |
0.000 |
0.000 |
2.585 |
<r2> (average value of r
2) Å
2
<r2> |
46.987 |
(<r2>)1/2 |
6.855 |