Vibrational Frequencies calculated at HF/6-311G**
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' |
3274 |
2974 |
7.39 |
82.44 |
0.09 |
0.16 |
2 |
A' |
1589 |
1444 |
3.41 |
6.89 |
0.67 |
0.80 |
3 |
A' |
1461 |
1328 |
22.12 |
3.01 |
0.65 |
0.79 |
4 |
A' |
1166 |
1059 |
11.00 |
3.65 |
0.44 |
0.61 |
5 |
A' |
916 |
832 |
71.95 |
31.47 |
0.57 |
0.73 |
6 |
A' |
818 |
744 |
134.28 |
3.34 |
0.13 |
0.22 |
7 |
A' |
595 |
541 |
23.10 |
10.74 |
0.12 |
0.22 |
8 |
A' |
415 |
377 |
1.81 |
10.85 |
0.18 |
0.31 |
9 |
A' |
336 |
305 |
0.82 |
4.90 |
0.75 |
0.86 |
10 |
A' |
265 |
241 |
0.00 |
3.36 |
0.68 |
0.81 |
11 |
A' |
168 |
153 |
0.72 |
0.67 |
0.69 |
0.81 |
12 |
A" |
3343 |
3037 |
0.02 |
53.99 |
0.75 |
0.86 |
13 |
A" |
1356 |
1232 |
12.66 |
4.22 |
0.75 |
0.86 |
14 |
A" |
1076 |
978 |
70.31 |
2.39 |
0.75 |
0.86 |
15 |
A" |
815 |
740 |
96.80 |
11.30 |
0.75 |
0.86 |
16 |
A" |
362 |
329 |
1.24 |
3.34 |
0.75 |
0.86 |
17 |
A" |
270 |
245 |
0.90 |
1.87 |
0.75 |
0.86 |
18 |
A" |
123 |
112 |
1.58 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9174.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8335.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.293 |
|
|
|
2 |
C |
-0.121 |
|
|
|
3 |
Cl |
-0.075 |
|
|
|
4 |
Cl |
0.021 |
|
|
|
5 |
Cl |
0.043 |
|
|
|
6 |
Cl |
0.043 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.855 |
1.479 |
0.000 |
1.709 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-65.295 |
-3.342 |
0.000 |
y |
-3.342 |
-64.086 |
0.000 |
z |
0.000 |
0.000 |
-63.347 |
|
Traceless |
| x | y | z |
x |
-1.578 |
-3.342 |
0.000 |
y |
-3.342 |
0.236 |
0.000 |
z |
0.000 |
0.000 |
1.343 |
|
Polar |
3z2-r2 | 2.686 |
x2-y2 | -1.209 |
xy | -3.342 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.855 |
1.257 |
0.000 |
y |
1.257 |
9.992 |
0.000 |
z |
0.000 |
0.000 |
8.397 |
<r2> (average value of r
2) Å
2
<r2> |
342.223 |
(<r2>)1/2 |
18.499 |