Vibrational Frequencies calculated at TPSSh/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 |
A' |
3153 |
3066 |
7.40 |
74.37 |
0.75 |
0.86 |
2 |
A' |
3050 |
2966 |
27.73 |
144.72 |
0.00 |
0.01 |
3 |
A' |
2674 |
2600 |
9.47 |
143.63 |
0.31 |
0.48 |
4 |
A' |
1476 |
1436 |
6.71 |
13.65 |
0.75 |
0.86 |
5 |
A' |
1339 |
1302 |
11.94 |
2.17 |
0.39 |
0.56 |
6 |
A' |
1088 |
1058 |
12.28 |
12.02 |
0.72 |
0.84 |
7 |
A' |
789 |
767 |
0.38 |
8.69 |
0.46 |
0.63 |
8 |
A' |
701 |
682 |
3.01 |
11.54 |
0.25 |
0.40 |
9 |
A" |
3148 |
3061 |
11.59 |
77.92 |
0.75 |
0.86 |
10 |
A" |
1466 |
1426 |
3.87 |
14.49 |
0.75 |
0.86 |
11 |
A" |
960 |
934 |
4.96 |
5.80 |
0.75 |
0.86 |
12 |
A" |
263 |
256 |
16.06 |
9.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10054.0 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 9776.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.170 |
|
|
|
2 |
S |
-0.144 |
|
|
|
3 |
H |
0.085 |
|
|
|
4 |
H |
0.080 |
|
|
|
5 |
H |
0.075 |
|
|
|
6 |
H |
0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.808 |
1.350 |
0.000 |
1.574 |
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 |
4.052 |
-0.273 |
0.000 |
y |
-0.273 |
5.130 |
0.000 |
z |
0.000 |
0.000 |
2.931 |
<r2> (average value of r
2) Å
2
<r2> |
40.693 |
(<r2>)1/2 |
6.379 |