Vibrational Frequencies calculated at B3LYP/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 |
3268 |
2916 |
2.89 |
46.38 |
0.37 |
0.54 |
2 |
A |
1379 |
1231 |
54.35 |
5.23 |
0.74 |
0.85 |
3 |
A |
1247 |
1113 |
70.34 |
7.20 |
0.75 |
0.86 |
4 |
A |
1239 |
1106 |
83.13 |
3.50 |
0.74 |
0.85 |
5 |
A |
762 |
680 |
160.72 |
9.11 |
0.49 |
0.66 |
6 |
A |
614 |
548 |
37.27 |
11.77 |
0.23 |
0.37 |
7 |
A |
401 |
357 |
4.95 |
5.04 |
0.30 |
0.46 |
8 |
A |
288 |
257 |
1.10 |
4.21 |
0.60 |
0.75 |
9 |
A |
188 |
168 |
1.12 |
6.01 |
0.56 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 4692.2 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 4187.3 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.007 |
|
|
|
2 |
H |
0.122 |
|
|
|
3 |
F |
-0.027 |
|
|
|
4 |
Cl |
-0.162 |
|
|
|
5 |
I |
0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.540 |
1.492 |
1.121 |
1.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.167 |
2.425 |
1.361 |
y |
2.425 |
-48.282 |
0.742 |
z |
1.361 |
0.742 |
-46.668 |
|
Traceless |
| x | y | z |
x |
-3.692 |
2.425 |
1.361 |
y |
2.425 |
0.636 |
0.742 |
z |
1.361 |
0.742 |
3.056 |
|
Polar |
3z2-r2 | 6.113 |
x2-y2 | -2.886 |
xy | 2.425 |
xz | 1.361 |
yz | 0.742 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.927 |
-0.049 |
0.212 |
y |
-0.049 |
2.478 |
0.272 |
z |
0.212 |
0.272 |
1.236 |
<r2> (average value of r
2) Å
2
<r2> |
243.045 |
(<r2>)1/2 |
15.590 |