Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3149 |
3006 |
38.52 |
|
|
|
2 |
A1 |
3066 |
2928 |
25.64 |
|
|
|
3 |
A1 |
1517 |
1448 |
10.09 |
|
|
|
4 |
A1 |
1433 |
1368 |
4.33 |
|
|
|
5 |
A1 |
1184 |
1131 |
71.62 |
|
|
|
6 |
A1 |
835 |
797 |
12.04 |
|
|
|
7 |
A1 |
586 |
559 |
33.44 |
|
|
|
8 |
A1 |
376 |
359 |
4.18 |
|
|
|
9 |
A2 |
3164 |
3021 |
0.00 |
|
|
|
10 |
A2 |
1469 |
1403 |
0.00 |
|
|
|
11 |
A2 |
971 |
928 |
0.00 |
|
|
|
12 |
A2 |
240 |
229 |
0.00 |
|
|
|
13 |
E |
3167 |
3024 |
22.93 |
|
|
|
13 |
E |
3167 |
3024 |
22.91 |
|
|
|
14 |
E |
3143 |
3001 |
4.45 |
|
|
|
14 |
E |
3143 |
3001 |
4.45 |
|
|
|
15 |
E |
3059 |
2921 |
16.64 |
|
|
|
15 |
E |
3059 |
2921 |
16.64 |
|
|
|
16 |
E |
1500 |
1432 |
8.17 |
|
|
|
16 |
E |
1500 |
1432 |
8.17 |
|
|
|
17 |
E |
1484 |
1417 |
0.46 |
|
|
|
17 |
E |
1484 |
1417 |
0.46 |
|
|
|
18 |
E |
1406 |
1343 |
20.33 |
|
|
|
18 |
E |
1406 |
1343 |
20.33 |
|
|
|
19 |
E |
1272 |
1215 |
6.36 |
|
|
|
19 |
E |
1272 |
1215 |
6.35 |
|
|
|
20 |
E |
1054 |
1006 |
0.03 |
|
|
|
20 |
E |
1054 |
1006 |
0.03 |
|
|
|
21 |
E |
941 |
899 |
0.20 |
|
|
|
21 |
E |
941 |
899 |
0.20 |
|
|
|
22 |
E |
409 |
390 |
0.64 |
|
|
|
22 |
E |
409 |
390 |
0.64 |
|
|
|
23 |
E |
304 |
290 |
0.77 |
|
|
|
23 |
E |
304 |
290 |
0.77 |
|
|
|
24 |
E |
291 |
278 |
0.07 |
|
|
|
24 |
E |
291 |
278 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27024.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 25802.8 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 HSEh1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.142 |
|
|
|
2 |
Cl |
-0.105 |
|
|
|
3 |
C |
-0.549 |
|
|
|
4 |
C |
-0.549 |
|
|
|
5 |
C |
-0.549 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.170 |
|
|
|
8 |
H |
0.170 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.183 |
|
|
|
11 |
H |
0.183 |
|
|
|
12 |
H |
0.183 |
|
|
|
13 |
H |
0.183 |
|
|
|
14 |
H |
0.183 |
|
|
|
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 |
-2.430 |
2.430 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.375 |
0.000 |
0.000 |
y |
0.000 |
-39.375 |
0.000 |
z |
0.000 |
0.000 |
-41.742 |
|
Traceless |
| x | y | z |
x |
1.184 |
0.000 |
0.000 |
y |
0.000 |
1.184 |
0.000 |
z |
0.000 |
0.000 |
-2.367 |
|
Polar |
3z2-r2 | -4.735 |
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 |
8.553 |
0.000 |
0.000 |
y |
0.000 |
8.553 |
-0.000 |
z |
0.000 |
-0.000 |
10.078 |
<r2> (average value of r
2) Å
2
<r2> |
159.754 |
(<r2>)1/2 |
12.639 |