Vibrational Frequencies calculated at PBEPBEultrafine/daug-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 |
3090 |
3090 |
6.12 |
114.03 |
0.23 |
0.38 |
2 |
A |
1223 |
1223 |
33.54 |
2.13 |
0.59 |
0.74 |
3 |
A |
1103 |
1103 |
205.64 |
2.99 |
0.65 |
0.79 |
4 |
A |
827 |
827 |
66.62 |
6.46 |
0.12 |
0.21 |
5 |
A |
701 |
701 |
22.76 |
7.42 |
0.14 |
0.25 |
6 |
A |
390 |
390 |
0.76 |
2.38 |
0.52 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 3667.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3667.0 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 PBEPBEultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.392 |
|
|
|
2 |
H |
-0.298 |
|
|
|
3 |
F |
-0.389 |
|
|
|
4 |
Cl |
0.295 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.040 |
1.030 |
0.442 |
1.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.248 |
1.464 |
0.286 |
y |
1.464 |
-22.486 |
0.743 |
z |
0.286 |
0.743 |
-24.210 |
|
Traceless |
| x | y | z |
x |
-0.900 |
1.464 |
0.286 |
y |
1.464 |
1.744 |
0.743 |
z |
0.286 |
0.743 |
-0.844 |
|
Polar |
3z2-r2 | -1.687 |
x2-y2 | -1.762 |
xy | 1.464 |
xz | 0.286 |
yz | 0.743 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.863 |
0.433 |
-0.131 |
y |
0.433 |
4.407 |
-0.029 |
z |
-0.131 |
-0.029 |
3.820 |
<r2> (average value of r
2) Å
2
<r2> |
62.657 |
(<r2>)1/2 |
7.916 |