Vibrational Frequencies calculated at ROHF/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 |
3369 |
2883 |
20.76 |
|
|
|
2 |
A |
1447 |
1238 |
81.77 |
|
|
|
3 |
A |
1286 |
1100 |
233.59 |
|
|
|
4 |
A |
990 |
847 |
10.95 |
|
|
|
5 |
A |
849 |
727 |
98.14 |
|
|
|
6 |
A |
436 |
373 |
2.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4188.6 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 3583.7 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 ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.086 |
|
|
|
2 |
H |
0.250 |
|
|
|
3 |
F |
-0.248 |
|
|
|
4 |
Cl |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.246 |
1.544 |
0.316 |
1.595 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.004 |
1.728 |
0.124 |
y |
1.728 |
-22.313 |
0.628 |
z |
0.124 |
0.628 |
-23.866 |
|
Traceless |
| x | y | z |
x |
-1.914 |
1.728 |
0.124 |
y |
1.728 |
2.122 |
0.628 |
z |
0.124 |
0.628 |
-0.207 |
|
Polar |
3z2-r2 | -0.415 |
x2-y2 | -2.691 |
xy | 1.728 |
xz | 0.124 |
yz | 0.628 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
61.295 |
(<r2>)1/2 |
7.829 |