Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3072 |
3054 |
13.29 |
116.27 |
0.27 |
0.42 |
2 |
A |
1237 |
1230 |
65.30 |
4.66 |
0.72 |
0.83 |
3 |
A |
1145 |
1139 |
166.94 |
4.13 |
0.46 |
0.63 |
4 |
A |
825 |
820 |
62.30 |
6.22 |
0.54 |
0.70 |
5 |
A |
702 |
698 |
31.54 |
11.19 |
0.16 |
0.28 |
6 |
A |
393 |
391 |
0.76 |
3.65 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3687.1 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 3665.7 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.062 |
|
|
|
2 |
H |
0.082 |
|
|
|
3 |
F |
-0.107 |
|
|
|
4 |
Cl |
-0.038 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.125 |
0.949 |
0.462 |
1.063 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.505 |
1.169 |
0.261 |
y |
1.169 |
-21.908 |
0.639 |
z |
0.261 |
0.639 |
-23.570 |
|
Traceless |
| x | y | z |
x |
-0.766 |
1.169 |
0.261 |
y |
1.169 |
1.629 |
0.639 |
z |
0.261 |
0.639 |
-0.863 |
|
Polar |
3z2-r2 | -1.726 |
x2-y2 | -1.597 |
xy | 1.169 |
xz | 0.261 |
yz | 0.639 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.490 |
0.594 |
-0.098 |
y |
0.594 |
2.747 |
0.103 |
z |
-0.098 |
0.103 |
1.876 |
<r2> (average value of r
2) Å
2
<r2> |
62.379 |
(<r2>)1/2 |
7.898 |