Vibrational Frequencies calculated at HF/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' |
3479 |
3126 |
0.17 |
|
|
|
2 |
A' |
3379 |
3036 |
2.19 |
|
|
|
3 |
A' |
1901 |
1708 |
171.01 |
|
|
|
4 |
A' |
1550 |
1393 |
6.72 |
|
|
|
5 |
A' |
1341 |
1205 |
210.83 |
|
|
|
6 |
A' |
1060 |
953 |
43.47 |
|
|
|
7 |
A' |
762 |
685 |
52.68 |
|
|
|
8 |
A' |
468 |
420 |
2.01 |
|
|
|
9 |
A' |
402 |
361 |
0.16 |
|
|
|
10 |
A" |
1019 |
915 |
76.00 |
|
|
|
11 |
A" |
805 |
723 |
1.05 |
|
|
|
12 |
A" |
589 |
529 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8377.1 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 7526.9 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.347 |
|
|
|
2 |
C |
-0.467 |
|
|
|
3 |
F |
-0.334 |
|
|
|
4 |
Cl |
0.014 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.303 |
0.880 |
0.000 |
1.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.001 |
1.516 |
0.000 |
y |
1.516 |
-27.269 |
0.000 |
z |
0.000 |
0.000 |
-30.408 |
|
Traceless |
| x | y | z |
x |
-0.163 |
1.516 |
0.000 |
y |
1.516 |
2.436 |
0.000 |
z |
0.000 |
0.000 |
-2.273 |
|
Polar |
3z2-r2 | -4.545 |
x2-y2 | -1.733 |
xy | 1.516 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.439 |
0.971 |
0.000 |
y |
0.971 |
6.216 |
0.000 |
z |
0.000 |
0.000 |
2.143 |
<r2> (average value of r
2) Å
2
<r2> |
94.325 |
(<r2>)1/2 |
9.712 |