Vibrational Frequencies calculated at LSDA/6-311G*
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' |
3052 |
3002 |
10.22 |
|
|
|
2 |
A' |
1429 |
1406 |
4.80 |
|
|
|
3 |
A' |
1221 |
1201 |
102.14 |
|
|
|
4 |
A' |
446 |
439 |
71.51 |
|
|
|
5 |
A" |
3208 |
3155 |
12.31 |
|
|
|
6 |
A" |
1148 |
1130 |
6.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5251.8 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 5166.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.302 |
|
|
|
2 |
F |
-0.143 |
|
|
|
3 |
H |
0.223 |
|
|
|
4 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.394 |
1.128 |
0.000 |
1.195 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.626 |
-0.447 |
0.000 |
y |
-0.447 |
-11.344 |
0.000 |
z |
0.000 |
0.000 |
-10.498 |
|
Traceless |
| x | y | z |
x |
-1.705 |
-0.447 |
0.000 |
y |
-0.447 |
0.218 |
0.000 |
z |
0.000 |
0.000 |
1.486 |
|
Polar |
3z2-r2 | 2.973 |
x2-y2 | -1.282 |
xy | -0.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.323 |
-0.090 |
0.000 |
y |
-0.090 |
2.024 |
0.000 |
z |
0.000 |
0.000 |
1.855 |
<r2> (average value of r
2) Å
2
<r2> |
18.246 |
(<r2>)1/2 |
4.271 |