Vibrational Frequencies calculated at B3PW91/daug-cc-pVDZ
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 |
3161 |
3161 |
5.15 |
57.29 |
0.75 |
0.86 |
2 |
A |
3143 |
3143 |
5.15 |
83.59 |
0.74 |
0.85 |
3 |
A |
3042 |
3042 |
17.23 |
204.45 |
0.03 |
0.06 |
4 |
A |
2621 |
2621 |
4.40 |
169.18 |
0.21 |
0.35 |
5 |
A |
1437 |
1437 |
8.91 |
4.51 |
0.71 |
0.83 |
6 |
A |
1418 |
1418 |
8.78 |
5.70 |
0.75 |
0.86 |
7 |
A |
1305 |
1305 |
2.37 |
0.51 |
0.43 |
0.60 |
8 |
A |
955 |
955 |
6.33 |
1.92 |
0.08 |
0.15 |
9 |
A |
950 |
950 |
2.10 |
0.26 |
0.39 |
0.57 |
10 |
A |
867 |
867 |
3.46 |
10.80 |
0.41 |
0.59 |
11 |
A |
699 |
699 |
2.00 |
12.74 |
0.23 |
0.37 |
12 |
A |
508 |
508 |
0.71 |
13.50 |
0.13 |
0.23 |
13 |
A |
319 |
319 |
13.07 |
0.97 |
0.75 |
0.86 |
14 |
A |
237 |
237 |
0.28 |
5.36 |
0.50 |
0.67 |
15 |
A |
165 |
165 |
0.41 |
0.01 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10413.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10413.0 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 B3PW91/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.583 |
|
|
|
2 |
S |
0.039 |
|
|
|
3 |
S |
-0.231 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
H |
-0.223 |
|
|
|
6 |
H |
-0.192 |
|
|
|
7 |
H |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.087 |
1.212 |
0.785 |
1.808 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.751 |
-0.256 |
1.607 |
y |
-0.256 |
-35.055 |
0.554 |
z |
1.607 |
0.554 |
-33.249 |
|
Traceless |
| x | y | z |
x |
3.402 |
-0.256 |
1.607 |
y |
-0.256 |
-3.056 |
0.554 |
z |
1.607 |
0.554 |
-0.346 |
|
Polar |
3z2-r2 | -0.692 |
x2-y2 | 4.305 |
xy | -0.256 |
xz | 1.607 |
yz | 0.554 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.000 |
0.170 |
0.172 |
y |
0.170 |
8.051 |
0.058 |
z |
0.172 |
0.058 |
7.089 |
<r2> (average value of r
2) Å
2
<r2> |
103.599 |
(<r2>)1/2 |
10.178 |