Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3796 |
3615 |
93.28 |
|
|
|
2 |
A |
3657 |
3483 |
41.47 |
|
|
|
3 |
A |
3647 |
3473 |
14.63 |
|
|
|
4 |
A |
3633 |
3460 |
79.49 |
|
|
|
5 |
A |
3546 |
3377 |
0.93 |
|
|
|
6 |
A |
1704 |
1623 |
60.47 |
|
|
|
7 |
A |
1637 |
1559 |
269.33 |
|
|
|
8 |
A |
1553 |
1479 |
210.35 |
|
|
|
9 |
A |
1476 |
1406 |
34.06 |
|
|
|
10 |
A |
1314 |
1252 |
0.90 |
|
|
|
11 |
A |
1314 |
1251 |
250.98 |
|
|
|
12 |
A |
1209 |
1151 |
21.27 |
|
|
|
13 |
A |
1039 |
990 |
43.66 |
|
|
|
14 |
A |
907 |
863 |
103.06 |
|
|
|
15 |
A |
831 |
792 |
79.81 |
|
|
|
16 |
A |
681 |
648 |
0.03 |
|
|
|
17 |
A |
607 |
578 |
3.00 |
|
|
|
18 |
A |
525 |
500 |
1.15 |
|
|
|
19 |
A |
502 |
478 |
29.55 |
|
|
|
20 |
A |
410 |
390 |
1.56 |
|
|
|
21 |
A |
400 |
381 |
274.29 |
|
|
|
22 |
A |
310 |
296 |
9.79 |
|
|
|
23 |
A |
235 |
224 |
27.99 |
|
|
|
24 |
A |
73 |
70 |
20.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17503.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 16668.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.338 |
|
|
|
2 |
N |
-0.088 |
|
|
|
3 |
S |
-0.281 |
|
|
|
4 |
C |
-0.002 |
|
|
|
5 |
H |
0.346 |
|
|
|
6 |
H |
0.349 |
|
|
|
7 |
N |
-0.522 |
|
|
|
8 |
H |
0.324 |
|
|
|
9 |
H |
0.324 |
|
|
|
10 |
N |
-0.787 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-6.081 |
0.509 |
0.000 |
6.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.038 |
5.195 |
-0.000 |
y |
5.195 |
-31.436 |
-0.001 |
z |
-0.000 |
-0.001 |
-39.323 |
|
Traceless |
| x | y | z |
x |
-1.659 |
5.195 |
-0.000 |
y |
5.195 |
6.745 |
-0.001 |
z |
-0.000 |
-0.001 |
-5.086 |
|
Polar |
3z2-r2 | -10.172 |
x2-y2 | -5.602 |
xy | 5.195 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.062 |
-0.538 |
0.000 |
y |
-0.538 |
8.592 |
0.000 |
z |
0.000 |
0.000 |
5.912 |
<r2> (average value of r
2) Å
2
<r2> |
161.553 |
(<r2>)1/2 |
12.710 |