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' |
3562 |
3562 |
44.52 |
|
|
|
2 |
A' |
3266 |
3266 |
1.33 |
|
|
|
3 |
A' |
3128 |
3128 |
0.06 |
|
|
|
4 |
A' |
1617 |
1617 |
44.62 |
|
|
|
5 |
A' |
1494 |
1494 |
17.39 |
|
|
|
6 |
A' |
1408 |
1408 |
4.67 |
|
|
|
7 |
A' |
1053 |
1053 |
25.14 |
|
|
|
8 |
A' |
865 |
865 |
175.68 |
|
|
|
9 |
A' |
840 |
840 |
28.27 |
|
|
|
10 |
A' |
656 |
656 |
11.38 |
|
|
|
11 |
A' |
552 |
552 |
238.57 |
|
|
|
12 |
A' |
374 |
374 |
24.17 |
|
|
|
13 |
A' |
340 |
340 |
40.00 |
|
|
|
14 |
A' |
239 |
239 |
5.40 |
|
|
|
15 |
A" |
3722 |
3722 |
58.61 |
|
|
|
16 |
A" |
3269 |
3269 |
1.05 |
|
|
|
17 |
A" |
1494 |
1494 |
16.26 |
|
|
|
18 |
A" |
1157 |
1157 |
46.57 |
|
|
|
19 |
A" |
1040 |
1040 |
8.89 |
|
|
|
20 |
A" |
940 |
940 |
25.01 |
|
|
|
21 |
A" |
317 |
317 |
2.69 |
|
|
|
22 |
A" |
258 |
258 |
14.48 |
|
|
|
23 |
A" |
176 |
176 |
23.55 |
|
|
|
24 |
A" |
173 |
173 |
13.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15969.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15969.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.668 |
|
|
|
2 |
S |
1.251 |
|
|
|
3 |
N |
-0.882 |
|
|
|
4 |
O |
-0.597 |
|
|
|
5 |
O |
-0.597 |
|
|
|
6 |
H |
0.254 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.374 |
|
|
|
10 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.877 |
3.718 |
0.000 |
4.701 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.591 |
-7.273 |
0.000 |
y |
-7.273 |
-36.607 |
0.000 |
z |
0.000 |
0.000 |
-43.932 |
|
Traceless |
| x | y | z |
x |
6.679 |
-7.273 |
0.000 |
y |
-7.273 |
2.155 |
0.000 |
z |
0.000 |
0.000 |
-8.834 |
|
Polar |
3z2-r2 | -17.667 |
x2-y2 | 3.016 |
xy | -7.273 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.401 |
-0.157 |
0.000 |
y |
-0.157 |
5.916 |
0.000 |
z |
0.000 |
0.000 |
6.796 |
<r2> (average value of r
2) Å
2
<r2> |
135.399 |
(<r2>)1/2 |
11.636 |