Vibrational Frequencies calculated at TPSSh/STO-3G
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' |
3549 |
3549 |
0.30 |
|
|
|
2 |
A' |
3447 |
3447 |
0.95 |
|
|
|
3 |
A' |
3397 |
3397 |
22.88 |
|
|
|
4 |
A' |
2985 |
2985 |
20.41 |
|
|
|
5 |
A' |
1810 |
1810 |
26.99 |
|
|
|
6 |
A' |
1574 |
1574 |
10.03 |
|
|
|
7 |
A' |
1411 |
1411 |
0.35 |
|
|
|
8 |
A' |
1195 |
1195 |
19.55 |
|
|
|
9 |
A' |
1014 |
1014 |
3.19 |
|
|
|
10 |
A' |
807 |
807 |
11.39 |
|
|
|
11 |
A' |
399 |
399 |
2.13 |
|
|
|
12 |
A" |
1094 |
1094 |
10.11 |
|
|
|
13 |
A" |
908 |
908 |
22.20 |
|
|
|
14 |
A" |
635 |
635 |
3.23 |
|
|
|
15 |
A" |
382 |
382 |
11.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12302.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12302.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.175 |
|
|
|
2 |
C |
-0.175 |
|
|
|
3 |
S |
0.153 |
|
|
|
4 |
H |
0.059 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.076 |
|
|
|
7 |
H |
-0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.263 |
-0.380 |
0.000 |
0.462 |
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 |
3.889 |
0.821 |
0.000 |
y |
0.821 |
3.926 |
0.000 |
z |
0.000 |
0.000 |
0.524 |
<r2> (average value of r
2) Å
2
<r2> |
72.410 |
(<r2>)1/2 |
8.509 |