Vibrational Frequencies calculated at LSDA/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 |
A' |
3015 |
2959 |
39.99 |
|
|
|
2 |
A' |
1909 |
1873 |
227.64 |
|
|
|
3 |
A' |
1345 |
1320 |
2.29 |
|
|
|
4 |
A' |
1135 |
1114 |
202.99 |
|
|
|
5 |
A' |
660 |
647 |
18.01 |
|
|
|
6 |
A" |
1004 |
985 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4533.9 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4449.1 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 LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.287 |
|
|
|
2 |
O |
-0.283 |
|
|
|
3 |
F |
-0.164 |
|
|
|
4 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.374 |
1.324 |
0.000 |
1.908 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.234 |
-0.834 |
0.000 |
y |
-0.834 |
-14.503 |
0.000 |
z |
0.000 |
0.000 |
-15.022 |
|
Traceless |
| x | y | z |
x |
-3.471 |
-0.834 |
0.000 |
y |
-0.834 |
2.125 |
0.000 |
z |
0.000 |
0.000 |
1.347 |
|
Polar |
3z2-r2 | 2.693 |
x2-y2 | -3.731 |
xy | -0.834 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.749 |
-0.072 |
0.000 |
y |
-0.072 |
2.019 |
0.000 |
z |
0.000 |
0.000 |
1.220 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |