Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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' |
3466 |
3345 |
60.54 |
|
|
|
2 |
A' |
3105 |
2997 |
29.54 |
|
|
|
3 |
A' |
3036 |
2930 |
29.57 |
|
|
|
4 |
A' |
3021 |
2916 |
17.63 |
|
|
|
5 |
A' |
2203 |
2126 |
10.02 |
|
|
|
6 |
A' |
1514 |
1462 |
2.98 |
|
|
|
7 |
A' |
1482 |
1431 |
3.23 |
|
|
|
8 |
A' |
1415 |
1365 |
1.19 |
|
|
|
9 |
A' |
1346 |
1299 |
9.33 |
|
|
|
10 |
A' |
1087 |
1049 |
2.92 |
|
|
|
11 |
A' |
1018 |
982 |
0.27 |
|
|
|
12 |
A' |
844 |
815 |
0.03 |
|
|
|
13 |
A' |
663 |
640 |
47.04 |
|
|
|
14 |
A' |
513 |
495 |
7.10 |
|
|
|
15 |
A' |
198 |
192 |
1.40 |
|
|
|
16 |
A" |
3113 |
3004 |
26.27 |
|
|
|
17 |
A" |
3048 |
2942 |
5.48 |
|
|
|
18 |
A" |
1505 |
1453 |
6.15 |
|
|
|
19 |
A" |
1290 |
1245 |
0.07 |
|
|
|
20 |
A" |
1107 |
1069 |
1.10 |
|
|
|
21 |
A" |
781 |
753 |
0.43 |
|
|
|
22 |
A" |
658 |
635 |
48.72 |
|
|
|
23 |
A" |
356 |
343 |
7.21 |
|
|
|
24 |
A" |
214 |
207 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18491.0 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 17847.5 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.082 |
|
|
|
2 |
C |
0.744 |
|
|
|
3 |
C |
0.057 |
|
|
|
4 |
C |
-0.331 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.057 |
|
|
|
7 |
H |
0.057 |
|
|
|
8 |
H |
0.090 |
|
|
|
9 |
H |
0.122 |
|
|
|
10 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.340 |
0.783 |
0.000 |
0.854 |
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 |
6.860 |
1.187 |
0.000 |
y |
1.187 |
9.401 |
0.000 |
z |
0.000 |
0.000 |
5.886 |
<r2> (average value of r
2) Å
2
<r2> |
93.848 |
(<r2>)1/2 |
9.688 |