Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3232 |
2937 |
56.11 |
|
|
|
2 |
A |
3169 |
2880 |
43.94 |
|
|
|
3 |
A |
1635 |
1485 |
5.53 |
|
|
|
4 |
A |
1559 |
1416 |
1.27 |
|
|
|
5 |
A |
1283 |
1166 |
77.33 |
|
|
|
6 |
A |
867 |
788 |
18.43 |
|
|
|
7 |
A |
608 |
553 |
42.52 |
|
|
|
8 |
A |
395 |
359 |
5.65 |
|
|
|
9 |
A |
3244 |
2948 |
0.00 |
|
|
|
10 |
A |
1590 |
1445 |
0.00 |
|
|
|
11 |
A |
1054 |
958 |
0.00 |
|
|
|
12 |
A |
248 |
225 |
0.00 |
|
|
|
13 |
A |
3251 |
2954 |
38.83 |
|
|
|
13 |
A |
3251 |
2954 |
38.83 |
|
|
|
14 |
A |
3222 |
2928 |
7.41 |
|
|
|
14 |
A |
3222 |
2928 |
7.41 |
|
|
|
15 |
A |
3158 |
2869 |
15.53 |
|
|
|
15 |
A |
3158 |
2869 |
15.53 |
|
|
|
16 |
A |
1616 |
1468 |
7.43 |
|
|
|
16 |
A |
1616 |
1468 |
7.43 |
|
|
|
17 |
A |
1605 |
1458 |
0.02 |
|
|
|
17 |
A |
1605 |
1458 |
0.02 |
|
|
|
18 |
A |
1532 |
1392 |
8.88 |
|
|
|
18 |
A |
1532 |
1392 |
8.88 |
|
|
|
19 |
A |
1363 |
1238 |
4.46 |
|
|
|
19 |
A |
1363 |
1238 |
4.46 |
|
|
|
20 |
A |
1139 |
1034 |
0.00 |
|
|
|
20 |
A |
1139 |
1034 |
0.00 |
|
|
|
21 |
A |
1006 |
914 |
0.11 |
|
|
|
21 |
A |
1006 |
914 |
0.11 |
|
|
|
22 |
A |
433 |
393 |
0.59 |
|
|
|
22 |
A |
433 |
393 |
0.59 |
|
|
|
23 |
A |
320 |
291 |
0.81 |
|
|
|
23 |
A |
320 |
291 |
0.81 |
|
|
|
24 |
A |
308 |
279 |
0.02 |
|
|
|
24 |
A |
308 |
279 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28392.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 25797.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.209 |
|
|
|
2 |
Cl |
-0.405 |
|
|
|
3 |
C |
-0.204 |
|
|
|
4 |
C |
-0.204 |
|
|
|
5 |
C |
-0.204 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.134 |
|
|
|
13 |
H |
0.134 |
|
|
|
14 |
H |
0.134 |
|
|
|
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 |
-2.517 |
2.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.456 |
0.000 |
0.000 |
y |
0.000 |
-39.456 |
0.000 |
z |
0.000 |
0.000 |
-42.067 |
|
Traceless |
| x | y | z |
x |
1.305 |
0.000 |
0.000 |
y |
0.000 |
1.305 |
0.000 |
z |
0.000 |
0.000 |
-2.611 |
|
Polar |
3z2-r2 | -5.221 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.651 |
0.000 |
0.000 |
y |
0.000 |
8.651 |
0.000 |
z |
0.000 |
0.000 |
10.022 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |