Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
3106 |
3055 |
5.96 |
|
|
|
2 |
A |
3082 |
3031 |
20.74 |
|
|
|
3 |
A |
3069 |
3019 |
17.39 |
|
|
|
4 |
A |
3065 |
3015 |
5.14 |
|
|
|
5 |
A |
3049 |
2998 |
3.72 |
|
|
|
6 |
A |
2999 |
2949 |
20.01 |
|
|
|
7 |
A |
2995 |
2945 |
21.60 |
|
|
|
8 |
A |
2994 |
2944 |
1.26 |
|
|
|
9 |
A |
1748 |
1719 |
262.57 |
|
|
|
10 |
A |
1485 |
1460 |
3.63 |
|
|
|
11 |
A |
1475 |
1451 |
9.98 |
|
|
|
12 |
A |
1462 |
1437 |
0.74 |
|
|
|
13 |
A |
1454 |
1430 |
14.35 |
|
|
|
14 |
A |
1440 |
1416 |
20.50 |
|
|
|
15 |
A |
1391 |
1368 |
4.46 |
|
|
|
16 |
A |
1352 |
1330 |
21.31 |
|
|
|
17 |
A |
1266 |
1245 |
26.65 |
|
|
|
18 |
A |
1245 |
1224 |
0.06 |
|
|
|
19 |
A |
1117 |
1098 |
153.56 |
|
|
|
20 |
A |
1057 |
1039 |
7.93 |
|
|
|
21 |
A |
1024 |
1007 |
0.06 |
|
|
|
22 |
A |
997 |
980 |
2.72 |
|
|
|
23 |
A |
979 |
963 |
4.56 |
|
|
|
24 |
A |
925 |
910 |
47.26 |
|
|
|
25 |
A |
778 |
765 |
6.45 |
|
|
|
26 |
A |
673 |
661 |
0.13 |
|
|
|
27 |
A |
620 |
609 |
61.10 |
|
|
|
28 |
A |
496 |
488 |
1.19 |
|
|
|
29 |
A |
424 |
417 |
2.97 |
|
|
|
30 |
A |
362 |
356 |
1.29 |
|
|
|
31 |
A |
292 |
287 |
1.23 |
|
|
|
32 |
A |
252 |
248 |
0.07 |
|
|
|
33 |
A |
151 |
148 |
0.90 |
|
|
|
34 |
A |
142 |
140 |
0.25 |
|
|
|
35 |
A |
89 |
88 |
0.25 |
|
|
|
36 |
A |
55 |
54 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24553.0 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 24147.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.378 |
|
|
|
2 |
C |
0.240 |
|
|
|
3 |
S |
0.139 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
C |
-0.558 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
C |
-0.459 |
|
|
|
11 |
H |
0.186 |
|
|
|
12 |
H |
0.173 |
|
|
|
13 |
H |
0.186 |
|
|
|
14 |
C |
-0.495 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.464 |
3.385 |
-0.000 |
4.187 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.718 |
3.544 |
-0.001 |
y |
3.544 |
-44.468 |
0.000 |
z |
-0.001 |
0.000 |
-43.895 |
|
Traceless |
| x | y | z |
x |
-1.536 |
3.544 |
-0.001 |
y |
3.544 |
0.338 |
0.000 |
z |
-0.001 |
0.000 |
1.198 |
|
Polar |
3z2-r2 | 2.396 |
x2-y2 | -1.250 |
xy | 3.544 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.338 |
-0.023 |
-0.000 |
y |
-0.023 |
9.045 |
-0.000 |
z |
-0.000 |
-0.000 |
6.572 |
<r2> (average value of r
2) Å
2
<r2> |
255.082 |
(<r2>)1/2 |
15.971 |