Vibrational Frequencies calculated at HF/cc-pVTZ
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 |
3293 |
2997 |
0.57 |
|
|
|
2 |
A |
1550 |
1411 |
12.84 |
|
|
|
3 |
A |
1424 |
1296 |
15.31 |
|
|
|
4 |
A |
1253 |
1141 |
243.74 |
|
|
|
5 |
A |
1169 |
1064 |
80.82 |
|
|
|
6 |
A |
903 |
821 |
97.49 |
|
|
|
7 |
A |
494 |
450 |
1.23 |
|
|
|
8 |
A |
339 |
308 |
1.77 |
|
|
|
9 |
A |
178 |
162 |
0.56 |
|
|
|
10 |
A |
85 |
78 |
0.78 |
|
|
|
11 |
B |
3306 |
3009 |
13.09 |
|
|
|
12 |
B |
1479 |
1346 |
9.26 |
|
|
|
13 |
B |
1350 |
1229 |
36.97 |
|
|
|
14 |
B |
1219 |
1109 |
34.02 |
|
|
|
15 |
B |
896 |
815 |
129.90 |
|
|
|
16 |
B |
473 |
431 |
15.20 |
|
|
|
17 |
B |
424 |
386 |
7.75 |
|
|
|
18 |
B |
360 |
328 |
12.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10097.6 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 9189.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.270 |
|
|
|
2 |
C |
0.270 |
|
|
|
3 |
H |
0.121 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
F |
-0.231 |
|
|
|
6 |
F |
-0.231 |
|
|
|
7 |
Cl |
-0.160 |
|
|
|
8 |
Cl |
-0.160 |
|
|
|
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 |
-0.329 |
0.329 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.394 |
-2.635 |
0.000 |
y |
-2.635 |
-50.263 |
0.000 |
z |
0.000 |
0.000 |
-50.671 |
|
Traceless |
| x | y | z |
x |
6.073 |
-2.635 |
0.000 |
y |
-2.635 |
-2.730 |
0.000 |
z |
0.000 |
0.000 |
-3.343 |
|
Polar |
3z2-r2 | -6.685 |
x2-y2 | 5.869 |
xy | -2.635 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.565 |
0.684 |
0.000 |
y |
0.684 |
6.940 |
0.000 |
z |
0.000 |
0.000 |
7.202 |
<r2> (average value of r
2) Å
2
<r2> |
243.894 |
(<r2>)1/2 |
15.617 |