Vibrational Frequencies calculated at HF/6-31G**
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' |
3434 |
3099 |
10.29 |
|
|
|
2 |
A' |
3405 |
3074 |
4.07 |
|
|
|
3 |
A' |
1910 |
1724 |
72.63 |
|
|
|
4 |
A' |
1495 |
1349 |
33.48 |
|
|
|
5 |
A' |
1377 |
1243 |
42.11 |
|
|
|
6 |
A' |
1184 |
1068 |
110.63 |
|
|
|
7 |
A' |
880 |
794 |
19.31 |
|
|
|
8 |
A' |
711 |
642 |
30.86 |
|
|
|
9 |
A' |
217 |
196 |
1.89 |
|
|
|
10 |
A" |
1049 |
946 |
0.51 |
|
|
|
11 |
A" |
861 |
777 |
39.71 |
|
|
|
12 |
A" |
502 |
453 |
10.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8511.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 7682.7 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.330 |
|
|
|
2 |
C |
0.327 |
|
|
|
3 |
Cl |
-0.002 |
|
|
|
4 |
F |
-0.344 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.236 |
2.314 |
0.000 |
2.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.311 |
2.589 |
0.000 |
y |
2.589 |
-27.124 |
0.000 |
z |
0.000 |
0.000 |
-30.406 |
|
Traceless |
| x | y | z |
x |
0.454 |
2.589 |
0.000 |
y |
2.589 |
2.234 |
0.000 |
z |
0.000 |
0.000 |
-2.688 |
|
Polar |
3z2-r2 | -5.376 |
x2-y2 | -1.187 |
xy | 2.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.627 |
0.320 |
0.000 |
y |
0.320 |
4.050 |
0.000 |
z |
0.000 |
0.000 |
2.173 |
<r2> (average value of r
2) Å
2
<r2> |
102.842 |
(<r2>)1/2 |
10.141 |