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' |
3308 |
2972 |
11.49 |
|
|
|
2 |
A' |
1625 |
1460 |
28.71 |
|
|
|
3 |
A' |
1523 |
1369 |
65.51 |
|
|
|
4 |
A' |
1435 |
1289 |
178.05 |
|
|
|
5 |
A' |
1333 |
1198 |
290.96 |
|
|
|
6 |
A' |
939 |
844 |
24.62 |
|
|
|
7 |
A' |
867 |
779 |
38.59 |
|
|
|
8 |
A' |
695 |
624 |
36.12 |
|
|
|
9 |
A' |
580 |
521 |
9.60 |
|
|
|
10 |
A' |
386 |
347 |
0.33 |
|
|
|
11 |
A' |
201 |
181 |
2.10 |
|
|
|
12 |
A" |
3376 |
3034 |
1.01 |
|
|
|
13 |
A" |
1475 |
1325 |
207.29 |
|
|
|
14 |
A" |
1262 |
1134 |
91.55 |
|
|
|
15 |
A" |
1015 |
912 |
9.18 |
|
|
|
16 |
A" |
579 |
521 |
3.41 |
|
|
|
17 |
A" |
379 |
341 |
1.19 |
|
|
|
18 |
A" |
108 |
97 |
4.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10544.2 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9474.0 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.510 |
|
|
|
2 |
C |
1.100 |
|
|
|
3 |
Cl |
-0.039 |
|
|
|
4 |
H |
0.248 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
F |
-0.360 |
|
|
|
7 |
F |
-0.344 |
|
|
|
8 |
F |
-0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.199 |
1.653 |
0.000 |
2.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.987 |
-2.826 |
0.000 |
y |
-2.826 |
-39.836 |
0.000 |
z |
0.000 |
0.000 |
-39.487 |
|
Traceless |
| x | y | z |
x |
-1.325 |
-2.826 |
0.000 |
y |
-2.826 |
0.400 |
0.000 |
z |
0.000 |
0.000 |
0.925 |
|
Polar |
3z2-r2 | 1.850 |
x2-y2 | -1.150 |
xy | -2.826 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.264 |
0.834 |
0.000 |
y |
0.834 |
5.138 |
0.000 |
z |
0.000 |
0.000 |
3.701 |
<r2> (average value of r
2) Å
2
<r2> |
185.607 |
(<r2>)1/2 |
13.624 |