Vibrational Frequencies calculated at TPSSh/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 |
A1 |
3242 |
3131 |
0.99 |
|
|
|
2 |
A1 |
3234 |
3123 |
1.86 |
|
|
|
3 |
A1 |
3204 |
3094 |
4.26 |
|
|
|
4 |
A1 |
1590 |
1536 |
28.33 |
|
|
|
5 |
A1 |
1448 |
1398 |
11.49 |
|
|
|
6 |
A1 |
1138 |
1099 |
17.64 |
|
|
|
7 |
A1 |
1101 |
1064 |
20.92 |
|
|
|
8 |
A1 |
1028 |
993 |
1.10 |
|
|
|
9 |
A1 |
685 |
661 |
2.24 |
|
|
|
10 |
A1 |
397 |
383 |
4.12 |
|
|
|
11 |
A1 |
195 |
189 |
0.41 |
|
|
|
12 |
A2 |
937 |
905 |
0.00 |
|
|
|
13 |
A2 |
549 |
530 |
0.00 |
|
|
|
14 |
A2 |
207 |
200 |
0.00 |
|
|
|
15 |
B1 |
1016 |
981 |
0.83 |
|
|
|
16 |
B1 |
923 |
891 |
20.49 |
|
|
|
17 |
B1 |
809 |
782 |
46.38 |
|
|
|
18 |
B1 |
710 |
686 |
31.56 |
|
|
|
19 |
B1 |
449 |
434 |
6.63 |
|
|
|
20 |
B1 |
170 |
164 |
0.27 |
|
|
|
21 |
B2 |
3228 |
3117 |
0.72 |
|
|
|
22 |
B2 |
1591 |
1537 |
70.95 |
|
|
|
23 |
B2 |
1508 |
1456 |
60.34 |
|
|
|
24 |
B2 |
1352 |
1305 |
3.22 |
|
|
|
25 |
B2 |
1308 |
1264 |
0.05 |
|
|
|
26 |
B2 |
1227 |
1185 |
0.74 |
|
|
|
27 |
B2 |
1102 |
1064 |
28.61 |
|
|
|
28 |
B2 |
781 |
754 |
88.23 |
|
|
|
29 |
B2 |
435 |
420 |
6.94 |
|
|
|
30 |
B2 |
364 |
352 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17963.9 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 17347.8 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 TPSSh/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
C |
-0.190 |
|
|
|
3 |
C |
-0.190 |
|
|
|
4 |
C |
-0.180 |
|
|
|
5 |
C |
-0.180 |
|
|
|
6 |
C |
-0.165 |
|
|
|
7 |
Cl |
0.059 |
|
|
|
8 |
Cl |
0.059 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.244 |
|
|
|
11 |
H |
0.244 |
|
|
|
12 |
H |
0.262 |
|
|
|
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 |
1.813 |
1.813 |
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 |
3.629 |
0.000 |
0.000 |
y |
0.000 |
16.654 |
0.000 |
z |
0.000 |
0.000 |
12.646 |
<r2> (average value of r
2) Å
2
<r2> |
432.178 |
(<r2>)1/2 |
20.789 |