Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3363 |
3038 |
24.48 |
|
|
|
2 |
A' |
3342 |
3019 |
3.39 |
|
|
|
3 |
A' |
1572 |
1420 |
55.48 |
|
|
|
4 |
A' |
1378 |
1245 |
3.34 |
|
|
|
5 |
A' |
1245 |
1125 |
163.71 |
|
|
|
6 |
A' |
1164 |
1051 |
33.32 |
|
|
|
7 |
A' |
863 |
780 |
45.46 |
|
|
|
8 |
A' |
621 |
561 |
11.25 |
|
|
|
9 |
A' |
430 |
388 |
22.47 |
|
|
|
10 |
A' |
368 |
332 |
12.73 |
|
|
|
11 |
A' |
267 |
241 |
0.40 |
|
|
|
12 |
A" |
1512 |
1366 |
20.74 |
|
|
|
13 |
A" |
1375 |
1242 |
33.90 |
|
|
|
14 |
A" |
1262 |
1140 |
192.62 |
|
|
|
15 |
A" |
913 |
825 |
156.44 |
|
|
|
16 |
A" |
427 |
386 |
1.34 |
|
|
|
17 |
A" |
193 |
175 |
1.75 |
|
|
|
18 |
A" |
82 |
74 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10187.8 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 9203.6 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.111 |
|
|
|
2 |
C |
0.477 |
|
|
|
3 |
H |
0.249 |
|
|
|
4 |
H |
0.166 |
|
|
|
5 |
Cl |
-0.097 |
|
|
|
6 |
Cl |
-0.097 |
|
|
|
7 |
F |
-0.293 |
|
|
|
8 |
F |
-0.293 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.079 |
-0.259 |
0.000 |
0.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.299 |
-1.240 |
0.000 |
y |
-1.240 |
-50.636 |
0.000 |
z |
0.000 |
0.000 |
-49.289 |
|
Traceless |
| x | y | z |
x |
7.664 |
-1.240 |
0.000 |
y |
-1.240 |
-4.842 |
0.000 |
z |
0.000 |
0.000 |
-2.822 |
|
Polar |
3z2-r2 | -5.644 |
x2-y2 | 8.337 |
xy | -1.240 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.860 |
0.166 |
0.000 |
y |
0.166 |
6.102 |
0.000 |
z |
0.000 |
0.000 |
7.780 |
<r2> (average value of r
2) Å
2
<r2> |
151.990 |
(<r2>)1/2 |
12.328 |