Vibrational Frequencies calculated at wB97X-D/3-21G
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 |
253 |
253 |
8.52 |
22.63 |
0.64 |
0.78 |
2 |
A |
290 |
290 |
36.18 |
19.83 |
0.71 |
0.83 |
3 |
A |
612 |
612 |
6.28 |
21.06 |
0.17 |
0.30 |
4 |
A |
902 |
902 |
6.57 |
20.55 |
0.67 |
0.80 |
5 |
A |
1232 |
1232 |
0.97 |
27.73 |
0.73 |
0.84 |
6 |
A |
1511 |
1511 |
7.06 |
19.93 |
0.75 |
0.86 |
7 |
A |
2506 |
2506 |
5.99 |
136.49 |
0.19 |
0.32 |
8 |
A |
3170 |
3170 |
2.25 |
84.43 |
0.11 |
0.20 |
9 |
B |
254 |
254 |
63.90 |
6.84 |
0.75 |
0.86 |
10 |
B |
717 |
717 |
42.54 |
8.89 |
0.75 |
0.86 |
11 |
B |
736 |
736 |
0.57 |
8.75 |
0.75 |
0.86 |
12 |
B |
1017 |
1017 |
29.97 |
10.94 |
0.75 |
0.86 |
13 |
B |
1291 |
1291 |
16.06 |
1.67 |
0.75 |
0.86 |
14 |
B |
2506 |
2506 |
23.32 |
98.03 |
0.75 |
0.86 |
15 |
B |
3243 |
3243 |
0.46 |
61.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10119.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10119.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.916 |
|
|
|
2 |
S |
0.051 |
|
|
|
3 |
S |
0.051 |
|
|
|
4 |
H |
0.299 |
|
|
|
5 |
H |
0.299 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.459 |
0.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.900 |
3.028 |
0.000 |
y |
3.028 |
-41.201 |
0.000 |
z |
0.000 |
0.000 |
-32.747 |
|
Traceless |
| x | y | z |
x |
5.074 |
3.028 |
0.000 |
y |
3.028 |
-8.878 |
0.000 |
z |
0.000 |
0.000 |
3.804 |
|
Polar |
3z2-r2 | 7.608 |
x2-y2 | 9.301 |
xy | 3.028 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.997 |
-0.006 |
0.000 |
y |
-0.006 |
7.507 |
0.000 |
z |
0.000 |
0.000 |
4.777 |
<r2> (average value of r
2) Å
2
<r2> |
120.781 |
(<r2>)1/2 |
10.990 |