Vibrational Frequencies calculated at B2PLYP/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 |
3319 |
3319 |
2.60 |
44.03 |
0.37 |
0.54 |
2 |
A |
1402 |
1402 |
50.33 |
5.76 |
0.74 |
0.85 |
3 |
A |
1281 |
1281 |
81.85 |
7.85 |
0.75 |
0.86 |
4 |
A |
1243 |
1243 |
74.65 |
4.19 |
0.63 |
0.77 |
5 |
A |
803 |
803 |
146.80 |
11.14 |
0.55 |
0.71 |
6 |
A |
630 |
630 |
33.90 |
13.17 |
0.20 |
0.34 |
7 |
A |
408 |
408 |
5.29 |
5.07 |
0.30 |
0.46 |
8 |
A |
293 |
293 |
0.78 |
4.35 |
0.59 |
0.74 |
9 |
A |
195 |
195 |
1.32 |
5.75 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 4786.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4786.8 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.024 |
|
|
|
2 |
H |
0.115 |
|
|
|
3 |
F |
-0.045 |
|
|
|
4 |
Cl |
-0.160 |
|
|
|
5 |
I |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.596 |
1.339 |
1.137 |
1.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.248 |
2.214 |
1.390 |
y |
2.214 |
-48.590 |
0.764 |
z |
1.390 |
0.764 |
-46.709 |
|
Traceless |
| x | y | z |
x |
-3.599 |
2.214 |
1.390 |
y |
2.214 |
0.389 |
0.764 |
z |
1.390 |
0.764 |
3.210 |
|
Polar |
3z2-r2 | 6.420 |
x2-y2 | -2.658 |
xy | 2.214 |
xz | 1.390 |
yz | 0.764 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.720 |
-0.058 |
0.209 |
y |
-0.058 |
2.413 |
0.272 |
z |
0.209 |
0.272 |
1.218 |
<r2> (average value of r
2) Å
2
<r2> |
240.939 |
(<r2>)1/2 |
15.522 |