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' |
3158 |
3139 |
7.71 |
|
|
|
2 |
A' |
3139 |
3120 |
5.63 |
|
|
|
3 |
A' |
1662 |
1652 |
20.87 |
|
|
|
4 |
A' |
1261 |
1253 |
0.10 |
|
|
|
5 |
A' |
1169 |
1162 |
1.23 |
|
|
|
6 |
A' |
1130 |
1123 |
167.56 |
|
|
|
7 |
A' |
859 |
854 |
53.33 |
|
|
|
8 |
A' |
439 |
436 |
1.41 |
|
|
|
9 |
A' |
259 |
258 |
4.91 |
|
|
|
10 |
A" |
883 |
878 |
48.90 |
|
|
|
11 |
A" |
756 |
751 |
12.67 |
|
|
|
12 |
A" |
265 |
263 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7488.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7445.4 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.126 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
Cl |
-0.047 |
|
|
|
4 |
F |
-0.131 |
|
|
|
5 |
H |
0.067 |
|
|
|
6 |
H |
0.030 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.232 |
-0.127 |
0.000 |
0.265 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.597 |
-0.666 |
0.000 |
y |
-0.666 |
-26.292 |
0.000 |
z |
0.000 |
0.000 |
-30.186 |
|
Traceless |
| x | y | z |
x |
-3.358 |
-0.666 |
0.000 |
y |
-0.666 |
4.599 |
0.000 |
z |
0.000 |
0.000 |
-1.242 |
|
Polar |
3z2-r2 | -2.483 |
x2-y2 | -5.305 |
xy | -0.666 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.325 |
-0.305 |
0.000 |
y |
-0.305 |
4.391 |
0.000 |
z |
0.000 |
0.000 |
2.295 |
<r2> (average value of r
2) Å
2
<r2> |
126.454 |
(<r2>)1/2 |
11.245 |