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 |
3355 |
3062 |
0.19 |
|
|
|
2 |
A |
1524 |
1391 |
7.04 |
|
|
|
3 |
A |
1405 |
1282 |
22.76 |
|
|
|
4 |
A |
1225 |
1118 |
66.77 |
|
|
|
5 |
A |
1115 |
1017 |
222.47 |
|
|
|
6 |
A |
865 |
789 |
89.58 |
|
|
|
7 |
A |
464 |
424 |
0.74 |
|
|
|
8 |
A |
318 |
291 |
2.52 |
|
|
|
9 |
A |
170 |
155 |
1.60 |
|
|
|
10 |
A |
75 |
68 |
1.53 |
|
|
|
11 |
B |
3364 |
3070 |
4.95 |
|
|
|
12 |
B |
1435 |
1310 |
8.97 |
|
|
|
13 |
B |
1351 |
1233 |
36.79 |
|
|
|
14 |
B |
1120 |
1022 |
25.08 |
|
|
|
15 |
B |
851 |
776 |
135.29 |
|
|
|
16 |
B |
439 |
400 |
26.76 |
|
|
|
17 |
B |
395 |
360 |
14.35 |
|
|
|
18 |
B |
349 |
318 |
22.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9909.4 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 9042.3 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.000 |
|
|
|
2 |
C |
-0.000 |
|
|
|
3 |
H |
0.233 |
|
|
|
4 |
H |
0.233 |
|
|
|
5 |
F |
-0.274 |
|
|
|
6 |
F |
-0.274 |
|
|
|
7 |
Cl |
0.041 |
|
|
|
8 |
Cl |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.932 |
0.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.437 |
-3.911 |
0.000 |
y |
-3.911 |
-52.152 |
0.000 |
z |
0.000 |
0.000 |
-53.284 |
|
Traceless |
| x | y | z |
x |
9.281 |
-3.911 |
0.000 |
y |
-3.911 |
-3.791 |
0.000 |
z |
0.000 |
0.000 |
-5.490 |
|
Polar |
3z2-r2 | -10.981 |
x2-y2 | 8.715 |
xy | -3.911 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.382 |
0.911 |
0.000 |
y |
0.911 |
5.772 |
0.000 |
z |
0.000 |
0.000 |
7.006 |
<r2> (average value of r
2) Å
2
<r2> |
157.484 |
(<r2>)1/2 |
12.549 |