Vibrational Frequencies calculated at TPSSh/6-31G**
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 |
3242 |
3108 |
0.16 |
|
|
|
2 |
A1 |
3232 |
3098 |
3.59 |
|
|
|
3 |
A1 |
3200 |
3068 |
6.67 |
|
|
|
4 |
A1 |
1623 |
1556 |
25.69 |
|
|
|
5 |
A1 |
1449 |
1389 |
11.64 |
|
|
|
6 |
A1 |
1134 |
1087 |
17.40 |
|
|
|
7 |
A1 |
1098 |
1052 |
21.70 |
|
|
|
8 |
A1 |
1004 |
963 |
5.96 |
|
|
|
9 |
A1 |
666 |
639 |
2.41 |
|
|
|
10 |
A1 |
397 |
380 |
3.86 |
|
|
|
11 |
A1 |
195 |
187 |
0.52 |
|
|
|
12 |
A2 |
901 |
863 |
0.00 |
|
|
|
13 |
A2 |
536 |
514 |
0.00 |
|
|
|
14 |
A2 |
203 |
195 |
0.00 |
|
|
|
15 |
B1 |
978 |
938 |
0.24 |
|
|
|
16 |
B1 |
876 |
840 |
13.63 |
|
|
|
17 |
B1 |
783 |
750 |
42.46 |
|
|
|
18 |
B1 |
678 |
650 |
9.58 |
|
|
|
19 |
B1 |
439 |
421 |
3.36 |
|
|
|
20 |
B1 |
168 |
161 |
0.01 |
|
|
|
21 |
B2 |
3227 |
3094 |
1.98 |
|
|
|
22 |
B2 |
1624 |
1557 |
74.76 |
|
|
|
23 |
B2 |
1499 |
1437 |
69.82 |
|
|
|
24 |
B2 |
1356 |
1300 |
0.33 |
|
|
|
25 |
B2 |
1301 |
1247 |
3.22 |
|
|
|
26 |
B2 |
1193 |
1143 |
0.31 |
|
|
|
27 |
B2 |
1102 |
1056 |
28.40 |
|
|
|
28 |
B2 |
782 |
750 |
97.23 |
|
|
|
29 |
B2 |
426 |
409 |
5.30 |
|
|
|
30 |
B2 |
362 |
347 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17835.5 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 17098.9 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 TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.118 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
C |
-0.088 |
|
|
|
4 |
C |
-0.128 |
|
|
|
5 |
C |
-0.128 |
|
|
|
6 |
C |
-0.064 |
|
|
|
7 |
Cl |
0.006 |
|
|
|
8 |
Cl |
0.006 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.164 |
|
|
|
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 |
1.807 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.574 |
0.000 |
0.000 |
y |
0.000 |
17.243 |
0.000 |
z |
0.000 |
0.000 |
13.299 |
<r2> (average value of r
2) Å
2
<r2> |
430.114 |
(<r2>)1/2 |
20.739 |