Vibrational Frequencies calculated at wB97X-D/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 |
3773 |
3773 |
37.48 |
|
|
|
2 |
A |
3635 |
3635 |
63.01 |
|
|
|
3 |
A |
3209 |
3209 |
2.51 |
|
|
|
4 |
A |
3146 |
3146 |
15.71 |
|
|
|
5 |
A |
3069 |
3069 |
15.21 |
|
|
|
6 |
A |
1716 |
1716 |
179.12 |
|
|
|
7 |
A |
1549 |
1549 |
14.73 |
|
|
|
8 |
A |
1530 |
1530 |
15.04 |
|
|
|
9 |
A |
1466 |
1466 |
28.25 |
|
|
|
10 |
A |
1459 |
1459 |
223.71 |
|
|
|
11 |
A |
1381 |
1381 |
84.17 |
|
|
|
12 |
A |
1092 |
1092 |
6.49 |
|
|
|
13 |
A |
1065 |
1065 |
6.30 |
|
|
|
14 |
A |
1014 |
1014 |
30.23 |
|
|
|
15 |
A |
749 |
749 |
248.41 |
|
|
|
16 |
A |
729 |
729 |
15.44 |
|
|
|
17 |
A |
569 |
569 |
69.49 |
|
|
|
18 |
A |
510 |
510 |
26.57 |
|
|
|
19 |
A |
446 |
446 |
2.23 |
|
|
|
20 |
A |
383 |
383 |
2.40 |
|
|
|
21 |
A |
107 |
107 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16297.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16297.9 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
S |
-0.102 |
|
|
|
3 |
C |
-0.517 |
|
|
|
4 |
N |
-0.705 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.210 |
|
|
|
8 |
H |
0.356 |
|
|
|
9 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.114 |
1.515 |
0.097 |
5.334 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.788 |
1.033 |
0.138 |
y |
1.033 |
-27.152 |
-0.004 |
z |
0.138 |
-0.004 |
-33.608 |
|
Traceless |
| x | y | z |
x |
-1.408 |
1.033 |
0.138 |
y |
1.033 |
5.546 |
-0.004 |
z |
0.138 |
-0.004 |
-4.138 |
|
Polar |
3z2-r2 | -8.275 |
x2-y2 | -4.636 |
xy | 1.033 |
xz | 0.138 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.543 |
0.856 |
-0.020 |
y |
0.856 |
5.919 |
-0.018 |
z |
-0.020 |
-0.018 |
3.490 |
<r2> (average value of r
2) Å
2
<r2> |
110.313 |
(<r2>)1/2 |
10.503 |