Vibrational Frequencies calculated at wB97X-D/LANL2DZ
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 |
3236 |
3236 |
15.07 |
47.00 |
0.75 |
0.86 |
2 |
A |
3218 |
3218 |
7.94 |
83.09 |
0.74 |
0.85 |
3 |
A |
3097 |
3097 |
21.06 |
167.66 |
0.02 |
0.03 |
4 |
A |
2558 |
2558 |
25.16 |
173.81 |
0.32 |
0.49 |
5 |
A |
1515 |
1515 |
14.95 |
14.50 |
0.65 |
0.79 |
6 |
A |
1499 |
1499 |
18.51 |
18.65 |
0.75 |
0.86 |
7 |
A |
1414 |
1414 |
0.27 |
1.08 |
0.51 |
0.68 |
8 |
A |
1023 |
1023 |
8.50 |
11.66 |
0.74 |
0.85 |
9 |
A |
1020 |
1020 |
13.87 |
9.51 |
0.64 |
0.78 |
10 |
A |
823 |
823 |
3.49 |
34.43 |
0.74 |
0.85 |
11 |
A |
680 |
680 |
1.64 |
26.88 |
0.36 |
0.53 |
12 |
A |
444 |
444 |
0.96 |
41.25 |
0.28 |
0.43 |
13 |
A |
280 |
280 |
31.73 |
46.51 |
0.75 |
0.86 |
14 |
A |
221 |
221 |
0.94 |
7.86 |
0.69 |
0.82 |
15 |
A |
157 |
157 |
1.06 |
0.27 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 10592.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10592.0 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.794 |
|
|
|
2 |
S |
0.037 |
|
|
|
3 |
S |
-0.139 |
|
|
|
4 |
H |
0.108 |
|
|
|
5 |
H |
0.271 |
|
|
|
6 |
H |
0.260 |
|
|
|
7 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.464 |
1.684 |
1.345 |
2.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.071 |
-1.056 |
2.575 |
y |
-1.056 |
-34.374 |
0.598 |
z |
2.575 |
0.598 |
-32.308 |
|
Traceless |
| x | y | z |
x |
3.270 |
-1.056 |
2.575 |
y |
-1.056 |
-3.184 |
0.598 |
z |
2.575 |
0.598 |
-0.086 |
|
Polar |
3z2-r2 | -0.171 |
x2-y2 | 4.303 |
xy | -1.056 |
xz | 2.575 |
yz | 0.598 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.614 |
0.934 |
0.241 |
y |
0.934 |
4.981 |
0.115 |
z |
0.241 |
0.115 |
4.091 |
<r2> (average value of r
2) Å
2
<r2> |
80.837 |
(<r2>)1/2 |
8.991 |