Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
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 |
3226 |
3121 |
0.30 |
|
|
|
2 |
A1 |
3217 |
3112 |
2.68 |
|
|
|
3 |
A1 |
3186 |
3082 |
6.26 |
|
|
|
4 |
A1 |
1613 |
1560 |
23.82 |
|
|
|
5 |
A1 |
1434 |
1387 |
13.94 |
|
|
|
6 |
A1 |
1127 |
1090 |
19.43 |
|
|
|
7 |
A1 |
1090 |
1055 |
20.67 |
|
|
|
8 |
A1 |
1004 |
971 |
4.55 |
|
|
|
9 |
A1 |
663 |
642 |
2.28 |
|
|
|
10 |
A1 |
396 |
383 |
3.45 |
|
|
|
11 |
A1 |
193 |
187 |
0.40 |
|
|
|
12 |
A2 |
896 |
867 |
0.00 |
|
|
|
13 |
A2 |
541 |
523 |
0.00 |
|
|
|
14 |
A2 |
202 |
195 |
0.00 |
|
|
|
15 |
B1 |
978 |
946 |
0.05 |
|
|
|
16 |
B1 |
874 |
845 |
12.36 |
|
|
|
17 |
B1 |
778 |
752 |
40.20 |
|
|
|
18 |
B1 |
680 |
658 |
13.32 |
|
|
|
19 |
B1 |
440 |
425 |
4.65 |
|
|
|
20 |
B1 |
166 |
161 |
0.09 |
|
|
|
21 |
B2 |
3213 |
3108 |
1.43 |
|
|
|
22 |
B2 |
1612 |
1559 |
79.22 |
|
|
|
23 |
B2 |
1479 |
1430 |
72.47 |
|
|
|
24 |
B2 |
1352 |
1308 |
0.18 |
|
|
|
25 |
B2 |
1286 |
1244 |
4.12 |
|
|
|
26 |
B2 |
1178 |
1139 |
0.25 |
|
|
|
27 |
B2 |
1092 |
1056 |
24.42 |
|
|
|
28 |
B2 |
780 |
754 |
92.47 |
|
|
|
29 |
B2 |
425 |
411 |
5.17 |
|
|
|
30 |
B2 |
360 |
348 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17738.5 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 17158.5 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.787 |
|
|
|
2 |
C |
0.300 |
|
|
|
3 |
C |
0.300 |
|
|
|
4 |
C |
0.346 |
|
|
|
5 |
C |
0.346 |
|
|
|
6 |
C |
0.747 |
|
|
|
7 |
Cl |
-0.337 |
|
|
|
8 |
Cl |
-0.337 |
|
|
|
9 |
H |
-0.581 |
|
|
|
10 |
H |
-0.540 |
|
|
|
11 |
H |
-0.540 |
|
|
|
12 |
H |
-0.491 |
|
|
|
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 |
1.722 |
1.722 |
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 |
8.780 |
0.000 |
0.000 |
y |
0.000 |
19.963 |
0.000 |
z |
0.000 |
0.000 |
15.824 |
<r2> (average value of r
2) Å
2
<r2> |
431.595 |
(<r2>)1/2 |
20.775 |