Vibrational Frequencies calculated at PBE1PBE/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' |
3288 |
3124 |
8.69 |
|
|
|
2 |
A' |
3248 |
3086 |
3.93 |
|
|
|
3 |
A' |
1770 |
1682 |
62.00 |
|
|
|
4 |
A' |
1385 |
1316 |
27.17 |
|
|
|
5 |
A' |
1287 |
1223 |
37.13 |
|
|
|
6 |
A' |
1119 |
1063 |
79.04 |
|
|
|
7 |
A' |
835 |
793 |
19.29 |
|
|
|
8 |
A' |
674 |
641 |
21.45 |
|
|
|
9 |
A' |
197 |
188 |
1.18 |
|
|
|
10 |
A" |
900 |
856 |
0.07 |
|
|
|
11 |
A" |
767 |
729 |
44.08 |
|
|
|
12 |
A" |
464 |
441 |
8.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7966.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7570.3 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.378 |
|
|
|
2 |
C |
0.187 |
|
|
|
3 |
Cl |
0.021 |
|
|
|
4 |
F |
-0.245 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.122 |
1.915 |
0.000 |
2.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.701 |
2.163 |
0.000 |
y |
2.163 |
-26.701 |
0.000 |
z |
0.000 |
0.000 |
-30.109 |
|
Traceless |
| x | y | z |
x |
0.704 |
2.163 |
0.000 |
y |
2.163 |
2.204 |
0.000 |
z |
0.000 |
0.000 |
-2.908 |
|
Polar |
3z2-r2 | -5.816 |
x2-y2 | -1.000 |
xy | 2.163 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.765 |
0.369 |
0.000 |
y |
0.369 |
4.277 |
0.000 |
z |
0.000 |
0.000 |
2.204 |
<r2> (average value of r
2) Å
2
<r2> |
103.267 |
(<r2>)1/2 |
10.162 |