Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
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 |
216 |
216 |
4.66 |
8.29 |
0.63 |
0.78 |
2 |
A |
295 |
295 |
9.37 |
5.54 |
0.53 |
0.69 |
3 |
A |
639 |
639 |
2.68 |
11.75 |
0.13 |
0.23 |
4 |
A |
912 |
912 |
3.75 |
5.66 |
0.19 |
0.32 |
5 |
A |
1213 |
1213 |
0.63 |
6.91 |
0.58 |
0.74 |
6 |
A |
1464 |
1464 |
1.12 |
12.42 |
0.71 |
0.83 |
7 |
A |
2720 |
2720 |
0.10 |
131.54 |
0.09 |
0.16 |
8 |
A |
3098 |
3098 |
7.68 |
109.22 |
0.07 |
0.12 |
9 |
B |
245 |
245 |
36.15 |
1.08 |
0.75 |
0.86 |
10 |
B |
716 |
716 |
1.46 |
0.26 |
0.75 |
0.86 |
11 |
B |
759 |
759 |
23.84 |
7.62 |
0.75 |
0.86 |
12 |
B |
1014 |
1014 |
17.30 |
2.33 |
0.75 |
0.86 |
13 |
B |
1268 |
1268 |
23.73 |
0.26 |
0.75 |
0.86 |
14 |
B |
2720 |
2720 |
0.43 |
68.21 |
0.75 |
0.86 |
15 |
B |
3155 |
3155 |
1.52 |
60.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10216.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10216.0 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 B2PLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.174 |
|
|
|
2 |
S |
-0.134 |
|
|
|
3 |
S |
-0.134 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.130 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.091 |
|
|
|
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 |
0.432 |
0.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.002 |
1.366 |
0.000 |
y |
1.366 |
-38.764 |
0.000 |
z |
0.000 |
0.000 |
-32.612 |
|
Traceless |
| x | y | z |
x |
3.686 |
1.366 |
0.000 |
y |
1.366 |
-6.457 |
0.000 |
z |
0.000 |
0.000 |
2.772 |
|
Polar |
3z2-r2 | 5.543 |
x2-y2 | 6.762 |
xy | 1.366 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.148 |
0.155 |
0.000 |
y |
0.155 |
9.374 |
0.000 |
z |
0.000 |
0.000 |
6.517 |
<r2> (average value of r
2) Å
2
<r2> |
115.305 |
(<r2>)1/2 |
10.738 |