Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3149 |
2914 |
5.60 |
49.87 |
0.38 |
0.55 |
2 |
A |
1329 |
1230 |
55.41 |
5.24 |
0.67 |
0.80 |
3 |
A |
1208 |
1118 |
69.02 |
3.18 |
0.71 |
0.83 |
4 |
A |
1186 |
1097 |
72.47 |
7.23 |
0.75 |
0.86 |
5 |
A |
694 |
642 |
165.56 |
7.81 |
0.37 |
0.54 |
6 |
A |
579 |
535 |
41.00 |
9.94 |
0.25 |
0.40 |
7 |
A |
381 |
352 |
4.67 |
5.55 |
0.28 |
0.44 |
8 |
A |
274 |
254 |
2.22 |
4.31 |
0.61 |
0.76 |
9 |
A |
176 |
163 |
0.81 |
6.81 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 4487.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 4152.1 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
H |
0.118 |
|
|
|
3 |
F |
0.004 |
|
|
|
4 |
Cl |
-0.166 |
|
|
|
5 |
I |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.483 |
1.711 |
1.037 |
2.058 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.003 |
2.767 |
1.277 |
y |
2.767 |
-47.778 |
0.683 |
z |
1.277 |
0.683 |
-46.693 |
|
Traceless |
| x | y | z |
x |
-3.768 |
2.767 |
1.277 |
y |
2.767 |
1.070 |
0.683 |
z |
1.277 |
0.683 |
2.698 |
|
Polar |
3z2-r2 | 5.395 |
x2-y2 | -3.225 |
xy | 2.767 |
xz | 1.277 |
yz | 0.683 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.390 |
-0.046 |
0.213 |
y |
-0.046 |
2.648 |
0.275 |
z |
0.213 |
0.275 |
1.261 |
<r2> (average value of r
2) Å
2
<r2> |
249.427 |
(<r2>)1/2 |
15.793 |