Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3775 |
3611 |
88.26 |
|
|
|
2 |
A |
3643 |
3485 |
36.53 |
|
|
|
3 |
A |
3616 |
3459 |
7.38 |
|
|
|
4 |
A |
3613 |
3456 |
79.33 |
|
|
|
5 |
A |
3529 |
3376 |
1.68 |
|
|
|
6 |
A |
1705 |
1631 |
57.22 |
|
|
|
7 |
A |
1608 |
1538 |
291.30 |
|
|
|
8 |
A |
1549 |
1482 |
204.94 |
|
|
|
9 |
A |
1466 |
1402 |
6.10 |
|
|
|
10 |
A |
1321 |
1264 |
0.64 |
|
|
|
11 |
A |
1303 |
1246 |
250.38 |
|
|
|
12 |
A |
1202 |
1150 |
25.36 |
|
|
|
13 |
A |
1034 |
989 |
39.53 |
|
|
|
14 |
A |
906 |
866 |
100.51 |
|
|
|
15 |
A |
824 |
788 |
60.24 |
|
|
|
16 |
A |
688 |
658 |
0.02 |
|
|
|
17 |
A |
614 |
588 |
0.19 |
|
|
|
18 |
A |
524 |
501 |
0.94 |
|
|
|
19 |
A |
509 |
487 |
45.21 |
|
|
|
20 |
A |
401 |
384 |
268.28 |
|
|
|
21 |
A |
366 |
350 |
0.15 |
|
|
|
22 |
A |
277 |
265 |
12.08 |
|
|
|
23 |
A |
217 |
207 |
37.54 |
|
|
|
24 |
A |
79 |
75 |
22.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17384.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 16628.5 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.276 |
|
|
|
2 |
N |
-0.333 |
|
|
|
3 |
S |
-0.303 |
|
|
|
4 |
C |
0.198 |
|
|
|
5 |
H |
0.245 |
|
|
|
6 |
H |
0.278 |
|
|
|
7 |
N |
-0.451 |
|
|
|
8 |
H |
0.244 |
|
|
|
9 |
H |
0.244 |
|
|
|
10 |
N |
-0.396 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-6.269 |
0.526 |
0.001 |
6.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.860 |
5.102 |
-0.001 |
y |
5.102 |
-31.003 |
-0.001 |
z |
-0.001 |
-0.001 |
-38.959 |
|
Traceless |
| x | y | z |
x |
-1.880 |
5.102 |
-0.001 |
y |
5.102 |
6.907 |
-0.001 |
z |
-0.001 |
-0.001 |
-5.027 |
|
Polar |
3z2-r2 | -10.055 |
x2-y2 | -5.858 |
xy | 5.102 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.322 |
-0.722 |
0.000 |
y |
-0.722 |
7.243 |
0.000 |
z |
0.000 |
0.000 |
4.073 |
<r2> (average value of r
2) Å
2
<r2> |
160.940 |
(<r2>)1/2 |
12.686 |