Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
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' |
3152 |
3042 |
7.53 |
62.16 |
0.75 |
0.86 |
2 |
A' |
3058 |
2951 |
23.58 |
112.61 |
0.00 |
0.00 |
3 |
A' |
2703 |
2609 |
5.89 |
118.38 |
0.34 |
0.51 |
4 |
A' |
1499 |
1447 |
6.31 |
12.86 |
0.75 |
0.86 |
5 |
A' |
1359 |
1311 |
11.78 |
2.18 |
0.48 |
0.65 |
6 |
A' |
1100 |
1062 |
13.80 |
10.33 |
0.73 |
0.84 |
7 |
A' |
794 |
766 |
0.41 |
7.27 |
0.42 |
0.59 |
8 |
A' |
706 |
681 |
2.80 |
11.35 |
0.23 |
0.37 |
9 |
A" |
3152 |
3041 |
9.34 |
68.94 |
0.75 |
0.86 |
10 |
A" |
1488 |
1436 |
3.17 |
13.78 |
0.75 |
0.86 |
11 |
A" |
970 |
936 |
4.35 |
3.99 |
0.75 |
0.86 |
12 |
A" |
257 |
248 |
14.35 |
1.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10118.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9764.8 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.435 |
|
|
|
2 |
S |
-0.242 |
|
|
|
3 |
H |
0.165 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.792 |
1.488 |
0.000 |
1.685 |
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 |
4.105 |
-0.202 |
0.000 |
y |
-0.202 |
5.187 |
0.000 |
z |
0.000 |
0.000 |
3.675 |
<r2> (average value of r
2) Å
2
<r2> |
40.407 |
(<r2>)1/2 |
6.357 |