Vibrational Frequencies calculated at PBE1PBE/6-31G
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' |
3524 |
3369 |
41.54 |
|
|
|
2 |
A' |
3267 |
3122 |
1.74 |
|
|
|
3 |
A' |
3129 |
2991 |
0.36 |
|
|
|
4 |
A' |
1606 |
1535 |
42.27 |
|
|
|
5 |
A' |
1483 |
1417 |
16.80 |
|
|
|
6 |
A' |
1390 |
1329 |
5.32 |
|
|
|
7 |
A' |
1044 |
998 |
25.80 |
|
|
|
8 |
A' |
866 |
828 |
167.63 |
|
|
|
9 |
A' |
842 |
805 |
29.65 |
|
|
|
10 |
A' |
649 |
621 |
16.15 |
|
|
|
11 |
A' |
543 |
519 |
217.35 |
|
|
|
12 |
A' |
368 |
352 |
23.23 |
|
|
|
13 |
A' |
334 |
320 |
36.47 |
|
|
|
14 |
A' |
231 |
221 |
5.09 |
|
|
|
15 |
A" |
3687 |
3524 |
53.21 |
|
|
|
16 |
A" |
3273 |
3129 |
1.54 |
|
|
|
17 |
A" |
1487 |
1421 |
15.45 |
|
|
|
18 |
A" |
1150 |
1099 |
49.89 |
|
|
|
19 |
A" |
1027 |
982 |
11.63 |
|
|
|
20 |
A" |
941 |
900 |
24.89 |
|
|
|
21 |
A" |
304 |
291 |
2.86 |
|
|
|
22 |
A" |
247 |
236 |
12.23 |
|
|
|
23 |
A" |
159 |
152 |
1.07 |
|
|
|
24 |
A" |
152 |
145 |
41.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15850.5 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15151.5 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.694 |
|
|
|
2 |
S |
1.250 |
|
|
|
3 |
N |
-0.877 |
|
|
|
4 |
O |
-0.593 |
|
|
|
5 |
O |
-0.593 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.252 |
|
|
|
9 |
H |
0.373 |
|
|
|
10 |
H |
0.373 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.752 |
3.531 |
0.000 |
4.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.884 |
-7.297 |
0.000 |
y |
-7.297 |
-36.701 |
0.000 |
z |
0.000 |
0.000 |
-43.844 |
|
Traceless |
| x | y | z |
x |
6.389 |
-7.297 |
0.000 |
y |
-7.297 |
2.163 |
0.000 |
z |
0.000 |
0.000 |
-8.551 |
|
Polar |
3z2-r2 | -17.103 |
x2-y2 | 2.817 |
xy | -7.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.549 |
-0.163 |
0.000 |
y |
-0.163 |
6.013 |
0.000 |
z |
0.000 |
0.000 |
6.865 |
<r2> (average value of r
2) Å
2
<r2> |
135.841 |
(<r2>)1/2 |
11.655 |