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' |
3495 |
3495 |
25.77 |
|
|
|
| 2 |
A' |
3226 |
3226 |
0.03 |
|
|
|
| 3 |
A' |
3066 |
3066 |
6.24 |
|
|
|
| 4 |
A' |
1617 |
1617 |
34.26 |
|
|
|
| 5 |
A' |
1457 |
1457 |
12.92 |
|
|
|
| 6 |
A' |
1378 |
1378 |
0.29 |
|
|
|
| 7 |
A' |
1032 |
1032 |
19.94 |
|
|
|
| 8 |
A' |
858 |
858 |
133.34 |
|
|
|
| 9 |
A' |
786 |
786 |
27.69 |
|
|
|
| 10 |
A' |
639 |
639 |
44.68 |
|
|
|
| 11 |
A' |
568 |
568 |
156.93 |
|
|
|
| 12 |
A' |
346 |
346 |
52.26 |
|
|
|
| 13 |
A' |
321 |
321 |
22.55 |
|
|
|
| 14 |
A' |
227 |
227 |
7.09 |
|
|
|
| 15 |
A" |
3658 |
3658 |
37.44 |
|
|
|
| 16 |
A" |
3234 |
3234 |
0.00 |
|
|
|
| 17 |
A" |
1460 |
1460 |
12.50 |
|
|
|
| 18 |
A" |
1155 |
1155 |
28.10 |
|
|
|
| 19 |
A" |
1032 |
1032 |
12.85 |
|
|
|
| 20 |
A" |
872 |
872 |
41.11 |
|
|
|
| 21 |
A" |
306 |
306 |
7.21 |
|
|
|
| 22 |
A" |
259 |
259 |
16.67 |
|
|
|
| 23 |
A" |
195 |
195 |
30.04 |
|
|
|
| 24 |
A" |
155 |
155 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15670.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15670.9 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 |
-0.550 |
|
|
|
| 2 |
S |
0.920 |
|
|
|
| 3 |
N |
-0.754 |
|
|
|
| 4 |
O |
-0.516 |
|
|
|
| 5 |
O |
-0.516 |
|
|
|
| 6 |
H |
0.249 |
|
|
|
| 7 |
H |
0.230 |
|
|
|
| 8 |
H |
0.230 |
|
|
|
| 9 |
H |
0.352 |
|
|
|
| 10 |
H |
0.352 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.922 |
3.909 |
0.000 |
4.881 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.518 |
-7.762 |
0.000 |
| y |
-7.762 |
-35.932 |
0.000 |
| z |
0.000 |
0.000 |
-44.356 |
|
| Traceless |
| | x | y | z |
| x |
6.626 |
-7.762 |
0.000 |
| y |
-7.762 |
3.006 |
0.000 |
| z |
0.000 |
0.000 |
-9.631 |
|
| Polar |
| 3z2-r2 | -19.262 |
| x2-y2 | 2.413 |
| xy | -7.762 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.177 |
-0.243 |
0.000 |
| y |
-0.243 |
7.047 |
0.000 |
| z |
0.000 |
0.000 |
7.715 |
<r2> (average value of r
2) Å
2
| <r2> |
113.685 |
| (<r2>)1/2 |
10.662 |