Vibrational Frequencies calculated at HF/3-21G*
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' |
3316 |
2993 |
2.12 |
|
|
|
2 |
A' |
3242 |
2927 |
1.05 |
|
|
|
3 |
A' |
1643 |
1483 |
1.35 |
|
|
|
4 |
A' |
1601 |
1445 |
27.36 |
|
|
|
5 |
A' |
1347 |
1216 |
178.51 |
|
|
|
6 |
A' |
1258 |
1135 |
145.38 |
|
|
|
7 |
A' |
982 |
887 |
140.54 |
|
|
|
8 |
A' |
692 |
624 |
75.02 |
|
|
|
9 |
A' |
548 |
495 |
24.90 |
|
|
|
10 |
A' |
446 |
402 |
0.72 |
|
|
|
11 |
A' |
331 |
299 |
1.14 |
|
|
|
12 |
A" |
3338 |
3013 |
1.36 |
|
|
|
13 |
A" |
1653 |
1492 |
3.78 |
|
|
|
14 |
A" |
1394 |
1258 |
153.85 |
|
|
|
15 |
A" |
1121 |
1012 |
30.40 |
|
|
|
16 |
A" |
434 |
392 |
0.72 |
|
|
|
17 |
A" |
349 |
315 |
1.09 |
|
|
|
18 |
A" |
266 |
240 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11980.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10813.4 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.663 |
|
|
|
2 |
C |
-0.671 |
|
|
|
3 |
Cl |
-0.009 |
|
|
|
4 |
F |
-0.379 |
|
|
|
5 |
F |
-0.379 |
|
|
|
6 |
H |
0.264 |
|
|
|
7 |
H |
0.256 |
|
|
|
8 |
H |
0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.534 |
2.556 |
0.000 |
2.611 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.004 |
-2.129 |
0.000 |
y |
-2.129 |
-33.878 |
0.000 |
z |
0.000 |
0.000 |
-37.380 |
|
Traceless |
| x | y | z |
x |
0.625 |
-2.129 |
0.000 |
y |
-2.129 |
2.313 |
0.000 |
z |
0.000 |
0.000 |
-2.939 |
|
Polar |
3z2-r2 | -5.878 |
x2-y2 | -1.125 |
xy | -2.129 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.280 |
-0.323 |
0.000 |
y |
-0.323 |
3.462 |
0.000 |
z |
0.000 |
0.000 |
3.466 |
<r2> (average value of r
2) Å
2
<r2> |
130.310 |
(<r2>)1/2 |
11.415 |