Vibrational Frequencies calculated at PBE1PBE/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' |
3530 |
3114 |
0.59 |
27.78 |
0.74 |
0.85 |
2 |
A' |
3339 |
2945 |
3.32 |
41.44 |
0.01 |
0.02 |
3 |
A' |
3021 |
2665 |
23.34 |
61.81 |
0.31 |
0.48 |
4 |
A' |
1705 |
1504 |
5.69 |
15.63 |
0.75 |
0.86 |
5 |
A' |
1566 |
1381 |
2.33 |
4.08 |
0.73 |
0.84 |
6 |
A' |
1246 |
1099 |
17.65 |
12.93 |
0.75 |
0.86 |
7 |
A' |
928 |
819 |
0.48 |
7.38 |
0.46 |
0.63 |
8 |
A' |
874 |
771 |
0.41 |
6.06 |
0.29 |
0.45 |
9 |
A" |
3502 |
3089 |
3.94 |
28.78 |
0.75 |
0.86 |
10 |
A" |
1692 |
1493 |
4.90 |
16.70 |
0.75 |
0.86 |
11 |
A" |
1083 |
955 |
1.34 |
4.73 |
0.75 |
0.86 |
12 |
A" |
263 |
232 |
11.41 |
9.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11374.2 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 10033.1 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 PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.320 |
|
|
|
2 |
S |
0.083 |
|
|
|
3 |
H |
-0.014 |
|
|
|
4 |
H |
0.088 |
|
|
|
5 |
H |
0.081 |
|
|
|
6 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.688 |
0.712 |
0.000 |
0.990 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.553 |
-0.835 |
0.000 |
y |
-0.835 |
-18.518 |
0.000 |
z |
0.000 |
0.000 |
-19.185 |
|
Traceless |
| x | y | z |
x |
1.298 |
-0.835 |
0.000 |
y |
-0.835 |
-0.149 |
0.000 |
z |
0.000 |
0.000 |
-1.149 |
|
Polar |
3z2-r2 | -2.299 |
x2-y2 | 0.965 |
xy | -0.835 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.972 |
-0.277 |
0.000 |
y |
-0.277 |
2.324 |
0.000 |
z |
0.000 |
0.000 |
0.906 |
<r2> (average value of r
2) Å
2
<r2> |
39.054 |
(<r2>)1/2 |
6.249 |