Vibrational Frequencies calculated at B2PLYP/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3196 |
3051 |
0.56 |
|
|
|
2 |
A1 |
3089 |
2948 |
2.25 |
|
|
|
3 |
A1 |
1475 |
1408 |
4.36 |
|
|
|
4 |
A1 |
1373 |
1310 |
10.32 |
|
|
|
5 |
A1 |
1112 |
1062 |
165.39 |
|
|
|
6 |
A1 |
1014 |
968 |
3.08 |
|
|
|
7 |
A1 |
659 |
629 |
11.05 |
|
|
|
8 |
A1 |
456 |
435 |
27.41 |
|
|
|
9 |
A1 |
261 |
249 |
2.40 |
|
|
|
10 |
A2 |
3198 |
3052 |
0.00 |
|
|
|
11 |
A2 |
1464 |
1398 |
0.00 |
|
|
|
12 |
A2 |
950 |
907 |
0.00 |
|
|
|
13 |
A2 |
290 |
276 |
0.00 |
|
|
|
14 |
A2 |
174 |
166 |
0.00 |
|
|
|
15 |
B1 |
3202 |
3056 |
2.01 |
|
|
|
16 |
B1 |
1480 |
1413 |
9.76 |
|
|
|
17 |
B1 |
1285 |
1227 |
239.23 |
|
|
|
18 |
B1 |
1000 |
954 |
0.00 |
|
|
|
19 |
B1 |
350 |
334 |
1.24 |
|
|
|
20 |
B1 |
212 |
202 |
0.46 |
|
|
|
21 |
B2 |
3195 |
3049 |
0.37 |
|
|
|
22 |
B2 |
3086 |
2946 |
0.00 |
|
|
|
23 |
B2 |
1464 |
1398 |
6.53 |
|
|
|
24 |
B2 |
1353 |
1292 |
9.71 |
|
|
|
25 |
B2 |
956 |
913 |
51.71 |
|
|
|
26 |
B2 |
732 |
698 |
51.71 |
|
|
|
27 |
B2 |
438 |
418 |
39.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18732.0 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 17877.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.671 |
|
|
|
2 |
O |
-0.404 |
|
|
|
3 |
O |
-0.404 |
|
|
|
4 |
C |
-0.372 |
|
|
|
5 |
C |
-0.372 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
H |
0.139 |
|
|
|
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 |
-4.834 |
4.834 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.447 |
0.000 |
0.000 |
y |
0.000 |
-32.258 |
0.000 |
z |
0.000 |
0.000 |
-39.260 |
|
Traceless |
| x | y | z |
x |
-8.688 |
0.000 |
0.000 |
y |
0.000 |
9.595 |
0.000 |
z |
0.000 |
0.000 |
-0.908 |
|
Polar |
3z2-r2 | -1.815 |
x2-y2 | -12.189 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.296 |
0.000 |
0.000 |
y |
0.000 |
7.651 |
0.000 |
z |
0.000 |
0.000 |
7.136 |
<r2> (average value of r
2) Å
2
<r2> |
130.455 |
(<r2>)1/2 |
11.422 |