Vibrational Frequencies calculated at TPSSh/6-311+G(3df,2p)
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' |
3220 |
3220 |
7.77 |
|
|
|
2 |
A' |
3158 |
3158 |
1.18 |
|
|
|
3 |
A' |
3134 |
3134 |
3.03 |
|
|
|
4 |
A' |
2681 |
2681 |
1.16 |
|
|
|
5 |
A' |
1642 |
1642 |
50.37 |
|
|
|
6 |
A' |
1435 |
1435 |
9.85 |
|
|
|
7 |
A' |
1309 |
1309 |
0.86 |
|
|
|
8 |
A' |
1086 |
1086 |
22.87 |
|
|
|
9 |
A' |
896 |
896 |
4.26 |
|
|
|
10 |
A' |
701 |
701 |
18.26 |
|
|
|
11 |
A' |
367 |
367 |
3.75 |
|
|
|
12 |
A" |
996 |
996 |
19.71 |
|
|
|
13 |
A" |
892 |
892 |
43.29 |
|
|
|
14 |
A" |
607 |
607 |
16.77 |
|
|
|
15 |
A" |
300 |
300 |
10.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11211.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11211.2 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.194 |
|
|
|
2 |
C |
0.052 |
|
|
|
3 |
S |
-0.269 |
|
|
|
4 |
H |
0.089 |
|
|
|
5 |
H |
0.109 |
|
|
|
6 |
H |
0.081 |
|
|
|
7 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.771 |
0.298 |
0.000 |
0.827 |
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 |
8.074 |
1.757 |
0.000 |
y |
1.757 |
8.087 |
0.000 |
z |
0.000 |
0.000 |
5.356 |
<r2> (average value of r
2) Å
2
<r2> |
73.343 |
(<r2>)1/2 |
8.564 |