Vibrational Frequencies calculated at B3PW91/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 |
3293 |
2914 |
2.10 |
44.28 |
0.38 |
0.55 |
2 |
A |
1387 |
1228 |
56.34 |
4.94 |
0.74 |
0.85 |
3 |
A |
1257 |
1113 |
64.87 |
5.87 |
0.75 |
0.86 |
4 |
A |
1253 |
1109 |
87.45 |
4.75 |
0.75 |
0.86 |
5 |
A |
780 |
690 |
164.12 |
8.53 |
0.49 |
0.66 |
6 |
A |
624 |
552 |
38.66 |
11.30 |
0.23 |
0.37 |
7 |
A |
409 |
362 |
5.13 |
4.80 |
0.30 |
0.46 |
8 |
A |
293 |
259 |
1.11 |
4.10 |
0.60 |
0.75 |
9 |
A |
191 |
169 |
1.18 |
5.82 |
0.56 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 4743.1 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 4197.6 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.007 |
|
|
|
2 |
H |
0.128 |
|
|
|
3 |
F |
-0.025 |
|
|
|
4 |
Cl |
-0.160 |
|
|
|
5 |
I |
0.050 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.440 |
1.513 |
1.143 |
1.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.189 |
2.431 |
1.375 |
y |
2.431 |
-48.287 |
0.735 |
z |
1.375 |
0.735 |
-46.640 |
|
Traceless |
| x | y | z |
x |
-3.726 |
2.431 |
1.375 |
y |
2.431 |
0.628 |
0.735 |
z |
1.375 |
0.735 |
3.098 |
|
Polar |
3z2-r2 | 6.195 |
x2-y2 | -2.903 |
xy | 2.431 |
xz | 1.375 |
yz | 0.735 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.798 |
-0.032 |
0.208 |
y |
-0.032 |
2.436 |
0.259 |
z |
0.208 |
0.259 |
1.216 |
<r2> (average value of r
2) Å
2
<r2> |
241.299 |
(<r2>)1/2 |
15.534 |