Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3755 |
3587 |
56.95 |
93.29 |
0.59 |
0.74 |
2 |
A' |
3609 |
3447 |
63.07 |
200.47 |
0.12 |
0.21 |
3 |
A' |
3133 |
2993 |
24.38 |
151.95 |
0.35 |
0.52 |
4 |
A' |
1653 |
1579 |
225.42 |
3.82 |
0.63 |
0.77 |
5 |
A' |
1477 |
1411 |
195.16 |
2.28 |
0.14 |
0.25 |
6 |
A' |
1337 |
1277 |
111.17 |
6.22 |
0.61 |
0.76 |
7 |
A' |
1152 |
1100 |
23.89 |
11.41 |
0.17 |
0.28 |
8 |
A' |
901 |
861 |
17.26 |
14.55 |
0.15 |
0.26 |
9 |
A' |
439 |
419 |
1.79 |
4.06 |
0.54 |
0.70 |
10 |
A" |
966 |
923 |
35.32 |
3.05 |
0.75 |
0.86 |
11 |
A" |
628 |
600 |
5.53 |
0.30 |
0.75 |
0.86 |
12 |
A" |
396 |
379 |
221.20 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9722.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9288.2 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.109 |
|
|
|
2 |
S |
-0.293 |
|
|
|
3 |
N |
-0.438 |
|
|
|
4 |
H |
0.181 |
|
|
|
5 |
H |
0.337 |
|
|
|
6 |
H |
0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.311 |
3.207 |
0.000 |
4.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.698 |
1.237 |
0.000 |
y |
1.237 |
-22.726 |
0.000 |
z |
0.000 |
0.000 |
-27.848 |
|
Traceless |
| x | y | z |
x |
2.589 |
1.237 |
0.000 |
y |
1.237 |
2.547 |
0.000 |
z |
0.000 |
0.000 |
-5.136 |
|
Polar |
3z2-r2 | -10.272 |
x2-y2 | 0.028 |
xy | 1.237 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.173 |
2.105 |
0.000 |
y |
2.105 |
7.442 |
0.000 |
z |
0.000 |
0.000 |
3.719 |
<r2> (average value of r
2) Å
2
<r2> |
67.392 |
(<r2>)1/2 |
8.209 |