Vibrational Frequencies calculated at wB97X-D/CEP-121G*
| 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' |
3536 |
3536 |
28.97 |
|
|
|
| 2 |
A' |
3187 |
3187 |
2.97 |
|
|
|
| 3 |
A' |
3082 |
3082 |
2.77 |
|
|
|
| 4 |
A' |
1636 |
1636 |
49.73 |
|
|
|
| 5 |
A' |
1472 |
1472 |
7.28 |
|
|
|
| 6 |
A' |
1376 |
1376 |
15.58 |
|
|
|
| 7 |
A' |
1152 |
1152 |
194.55 |
|
|
|
| 8 |
A' |
993 |
993 |
23.48 |
|
|
|
| 9 |
A' |
886 |
886 |
109.99 |
|
|
|
| 10 |
A' |
727 |
727 |
39.81 |
|
|
|
| 11 |
A' |
712 |
712 |
218.34 |
|
|
|
| 12 |
A' |
487 |
487 |
53.43 |
|
|
|
| 13 |
A' |
461 |
461 |
15.34 |
|
|
|
| 14 |
A' |
286 |
286 |
5.58 |
|
|
|
| 15 |
A" |
3647 |
3647 |
35.55 |
|
|
|
| 16 |
A" |
3198 |
3198 |
3.40 |
|
|
|
| 17 |
A" |
1468 |
1468 |
1.91 |
|
|
|
| 18 |
A" |
1367 |
1367 |
279.43 |
|
|
|
| 19 |
A" |
1114 |
1114 |
5.28 |
|
|
|
| 20 |
A" |
986 |
986 |
0.58 |
|
|
|
| 21 |
A" |
388 |
388 |
0.06 |
|
|
|
| 22 |
A" |
325 |
325 |
3.46 |
|
|
|
| 23 |
A" |
199 |
199 |
5.33 |
|
|
|
| 24 |
A" |
169 |
169 |
43.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16426.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16426.4 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 wB97X-D/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.608 |
|
|
|
| 2 |
S |
0.830 |
|
|
|
| 3 |
N |
-0.746 |
|
|
|
| 4 |
O |
-0.445 |
|
|
|
| 5 |
O |
-0.445 |
|
|
|
| 6 |
H |
0.232 |
|
|
|
| 7 |
H |
0.220 |
|
|
|
| 8 |
H |
0.220 |
|
|
|
| 9 |
H |
0.371 |
|
|
|
| 10 |
H |
0.371 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.700 |
3.084 |
0.000 |
3.521 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.147 |
5.884 |
0.000 |
| y |
5.884 |
-36.090 |
0.000 |
| z |
0.000 |
0.000 |
-40.317 |
|
| Traceless |
| | x | y | z |
| x |
7.056 |
5.884 |
0.000 |
| y |
5.884 |
-0.358 |
0.000 |
| z |
0.000 |
0.000 |
-6.698 |
|
| Polar |
| 3z2-r2 | -13.396 |
| x2-y2 | 4.942 |
| xy | 5.884 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.429 |
0.267 |
0.000 |
| y |
0.267 |
6.202 |
0.000 |
| z |
0.000 |
0.000 |
6.375 |
<r2> (average value of r
2) Å
2
| <r2> |
101.179 |
| (<r2>)1/2 |
10.059 |