Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)
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 |
3185 |
3185 |
11.48 |
89.43 |
0.26 |
0.42 |
2 |
A |
1322 |
1322 |
91.97 |
2.73 |
0.70 |
0.82 |
3 |
A |
1235 |
1235 |
139.19 |
3.20 |
0.50 |
0.66 |
4 |
A |
864 |
864 |
58.69 |
5.04 |
0.41 |
0.58 |
5 |
A |
730 |
730 |
30.31 |
8.60 |
0.14 |
0.24 |
6 |
A |
411 |
411 |
1.09 |
2.32 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 3873.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3873.4 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 wB97X-D/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.018 |
|
|
|
2 |
H |
0.176 |
|
|
|
3 |
F |
-0.064 |
|
|
|
4 |
Cl |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.270 |
1.073 |
0.378 |
1.169 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.450 |
1.368 |
0.198 |
y |
1.368 |
-21.702 |
0.621 |
z |
0.198 |
0.621 |
-23.322 |
|
Traceless |
| x | y | z |
x |
-0.938 |
1.368 |
0.198 |
y |
1.368 |
1.684 |
0.621 |
z |
0.198 |
0.621 |
-0.746 |
|
Polar |
3z2-r2 | -1.492 |
x2-y2 | -1.748 |
xy | 1.368 |
xz | 0.198 |
yz | 0.621 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.562 |
0.474 |
-0.063 |
y |
0.474 |
3.184 |
0.080 |
z |
-0.063 |
0.080 |
2.444 |
<r2> (average value of r
2) Å
2
<r2> |
61.034 |
(<r2>)1/2 |
7.812 |