Vibrational Frequencies calculated at B3LYPultrafine/cc-pVDZ
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 |
3151 |
3057 |
11.88 |
109.24 |
0.26 |
0.42 |
2 |
A |
1281 |
1243 |
68.68 |
4.17 |
0.73 |
0.84 |
3 |
A |
1175 |
1140 |
180.44 |
3.58 |
0.47 |
0.64 |
4 |
A |
838 |
813 |
59.81 |
5.64 |
0.56 |
0.72 |
5 |
A |
722 |
700 |
36.37 |
10.94 |
0.17 |
0.29 |
6 |
A |
401 |
389 |
1.05 |
3.37 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3783.5 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 3670.0 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.115 |
|
|
|
2 |
H |
0.073 |
|
|
|
3 |
F |
-0.138 |
|
|
|
4 |
Cl |
-0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.097 |
1.074 |
0.423 |
1.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.744 |
1.316 |
0.230 |
y |
1.316 |
-21.865 |
0.613 |
z |
0.230 |
0.613 |
-23.494 |
|
Traceless |
| x | y | z |
x |
-1.064 |
1.316 |
0.230 |
y |
1.316 |
1.753 |
0.613 |
z |
0.230 |
0.613 |
-0.689 |
|
Polar |
3z2-r2 | -1.378 |
x2-y2 | -1.878 |
xy | 1.316 |
xz | 0.230 |
yz | 0.613 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.322 |
0.580 |
-0.092 |
y |
0.580 |
2.661 |
0.099 |
z |
-0.092 |
0.099 |
1.828 |
<r2> (average value of r
2) Å
2
<r2> |
62.158 |
(<r2>)1/2 |
7.884 |