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' |
3547 |
3380 |
40.93 |
|
|
|
2 |
A' |
3219 |
3068 |
0.06 |
|
|
|
3 |
A' |
3111 |
2965 |
0.02 |
|
|
|
4 |
A' |
1631 |
1555 |
47.66 |
|
|
|
5 |
A' |
1481 |
1411 |
7.61 |
|
|
|
6 |
A' |
1388 |
1323 |
19.36 |
|
|
|
7 |
A' |
1171 |
1116 |
184.90 |
|
|
|
8 |
A' |
1011 |
964 |
30.77 |
|
|
|
9 |
A' |
908 |
866 |
119.64 |
|
|
|
10 |
A' |
746 |
711 |
10.15 |
|
|
|
11 |
A' |
699 |
666 |
261.08 |
|
|
|
12 |
A' |
499 |
476 |
42.39 |
|
|
|
13 |
A' |
477 |
454 |
18.44 |
|
|
|
14 |
A' |
293 |
279 |
5.03 |
|
|
|
15 |
A" |
3661 |
3489 |
50.82 |
|
|
|
16 |
A" |
3228 |
3077 |
0.14 |
|
|
|
17 |
A" |
1482 |
1412 |
0.92 |
|
|
|
18 |
A" |
1397 |
1331 |
245.50 |
|
|
|
19 |
A" |
1117 |
1064 |
1.86 |
|
|
|
20 |
A" |
997 |
950 |
1.85 |
|
|
|
21 |
A" |
398 |
380 |
0.11 |
|
|
|
22 |
A" |
327 |
312 |
3.44 |
|
|
|
23 |
A" |
231 |
220 |
0.42 |
|
|
|
24 |
A" |
169 |
161 |
46.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16592.4 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15814.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.705 |
|
|
|
2 |
S |
1.172 |
|
|
|
3 |
N |
-0.873 |
|
|
|
4 |
O |
-0.532 |
|
|
|
5 |
O |
-0.532 |
|
|
|
6 |
H |
0.241 |
|
|
|
7 |
H |
0.234 |
|
|
|
8 |
H |
0.234 |
|
|
|
9 |
H |
0.381 |
|
|
|
10 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.499 |
2.994 |
0.000 |
3.349 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.754 |
5.665 |
0.000 |
y |
5.665 |
-36.360 |
0.000 |
z |
0.000 |
0.000 |
-40.338 |
|
Traceless |
| x | y | z |
x |
6.594 |
5.665 |
0.000 |
y |
5.665 |
-0.314 |
0.000 |
z |
0.000 |
0.000 |
-6.280 |
|
Polar |
3z2-r2 | -12.561 |
x2-y2 | 4.605 |
xy | 5.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.683 |
0.333 |
0.000 |
y |
0.333 |
5.602 |
0.000 |
z |
0.000 |
0.000 |
5.754 |
<r2> (average value of r
2) Å
2
<r2> |
120.585 |
(<r2>)1/2 |
10.981 |