Vibrational Frequencies calculated at HF/SDD
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 |
1100 |
990 |
207.99 |
15.44 |
0.50 |
0.67 |
2 |
A |
799 |
719 |
185.07 |
28.45 |
0.75 |
0.86 |
3 |
A |
783 |
705 |
200.89 |
27.68 |
0.74 |
0.85 |
4 |
A |
439 |
395 |
1.02 |
18.10 |
0.04 |
0.08 |
5 |
A |
334 |
301 |
0.94 |
7.36 |
0.56 |
0.72 |
6 |
A |
289 |
260 |
2.20 |
6.02 |
0.75 |
0.86 |
7 |
A |
255 |
230 |
0.67 |
17.15 |
0.23 |
0.38 |
8 |
A |
190 |
171 |
0.14 |
7.63 |
0.67 |
0.80 |
9 |
A |
148 |
133 |
0.11 |
8.24 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 2168.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1952.2 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.284 |
|
|
|
2 |
F |
-0.257 |
|
|
|
3 |
Cl |
0.042 |
|
|
|
4 |
Br |
0.184 |
|
|
|
5 |
I |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.074 |
-1.156 |
-1.192 |
1.978 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-55.702 |
-0.106 |
-0.283 |
y |
-0.106 |
-59.937 |
-0.255 |
z |
-0.283 |
-0.255 |
-62.674 |
|
Traceless |
| x | y | z |
x |
5.603 |
-0.106 |
-0.283 |
y |
-0.106 |
-0.749 |
-0.255 |
z |
-0.283 |
-0.255 |
-4.855 |
|
Polar |
3z2-r2 | -9.709 |
x2-y2 | 4.235 |
xy | -0.106 |
xz | -0.283 |
yz | -0.255 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.167 |
0.208 |
-0.048 |
y |
0.208 |
7.690 |
-0.197 |
z |
-0.048 |
-0.197 |
3.690 |
<r2> (average value of r
2) Å
2
<r2> |
205.088 |
(<r2>)1/2 |
14.321 |