Vibrational Frequencies calculated at LSDA/3-21G
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' |
3004 |
2954 |
44.82 |
|
|
|
2 |
A' |
1837 |
1807 |
159.20 |
|
|
|
3 |
A' |
1383 |
1360 |
1.17 |
|
|
|
4 |
A' |
1117 |
1099 |
145.79 |
|
|
|
5 |
A' |
656 |
646 |
16.05 |
|
|
|
6 |
A" |
1042 |
1025 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4519.5 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 4445.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.347 |
|
|
|
2 |
O |
-0.352 |
|
|
|
3 |
F |
-0.206 |
|
|
|
4 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.226 |
1.416 |
0.000 |
1.873 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.562 |
-0.956 |
0.000 |
y |
-0.956 |
-14.531 |
0.000 |
z |
0.000 |
0.000 |
-14.974 |
|
Traceless |
| x | y | z |
x |
-3.809 |
-0.956 |
0.000 |
y |
-0.956 |
2.237 |
0.000 |
z |
0.000 |
0.000 |
1.572 |
|
Polar |
3z2-r2 | 3.144 |
x2-y2 | -4.031 |
xy | -0.956 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.449 |
-0.027 |
0.000 |
y |
-0.027 |
1.687 |
0.000 |
z |
0.000 |
0.000 |
0.837 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |