Vibrational Frequencies calculated at LSDA/cc-pVDZ
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' |
2985 |
2952 |
36.52 |
|
|
|
2 |
A' |
1898 |
1877 |
240.26 |
|
|
|
3 |
A' |
1295 |
1280 |
2.38 |
|
|
|
4 |
A' |
1105 |
1093 |
215.67 |
|
|
|
5 |
A' |
657 |
650 |
18.31 |
|
|
|
6 |
A" |
990 |
979 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4465.0 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 4415.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.157 |
|
|
|
2 |
O |
-0.118 |
|
|
|
3 |
F |
-0.102 |
|
|
|
4 |
H |
0.063 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.231 |
1.373 |
0.000 |
1.844 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.208 |
-0.918 |
0.000 |
y |
-0.918 |
-14.569 |
0.000 |
z |
0.000 |
0.000 |
-15.064 |
|
Traceless |
| x | y | z |
x |
-3.392 |
-0.918 |
0.000 |
y |
-0.918 |
2.067 |
0.000 |
z |
0.000 |
0.000 |
1.325 |
|
Polar |
3z2-r2 | 2.649 |
x2-y2 | -3.639 |
xy | -0.918 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.710 |
-0.076 |
0.000 |
y |
-0.076 |
2.029 |
0.000 |
z |
0.000 |
0.000 |
1.204 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |