Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3109 |
3074 |
0.49 |
|
|
|
2 |
A1 |
3001 |
2967 |
1.73 |
|
|
|
3 |
A1 |
1407 |
1391 |
4.47 |
|
|
|
4 |
A1 |
1292 |
1278 |
13.06 |
|
|
|
5 |
A1 |
1073 |
1060 |
157.18 |
|
|
|
6 |
A1 |
965 |
954 |
0.13 |
|
|
|
7 |
A1 |
620 |
613 |
13.13 |
|
|
|
8 |
A1 |
436 |
431 |
20.69 |
|
|
|
9 |
A1 |
248 |
245 |
2.49 |
|
|
|
10 |
A2 |
3110 |
3075 |
0.00 |
|
|
|
11 |
A2 |
1397 |
1381 |
0.00 |
|
|
|
12 |
A2 |
896 |
886 |
0.00 |
|
|
|
13 |
A2 |
274 |
271 |
0.00 |
|
|
|
14 |
A2 |
168 |
166 |
0.00 |
|
|
|
15 |
B1 |
3113 |
3078 |
1.64 |
|
|
|
16 |
B1 |
1413 |
1397 |
8.93 |
|
|
|
17 |
B1 |
1249 |
1235 |
225.56 |
|
|
|
18 |
B1 |
946 |
935 |
0.16 |
|
|
|
19 |
B1 |
333 |
329 |
0.60 |
|
|
|
20 |
B1 |
199 |
197 |
0.50 |
|
|
|
21 |
B2 |
3108 |
3072 |
0.59 |
|
|
|
22 |
B2 |
2999 |
2964 |
0.07 |
|
|
|
23 |
B2 |
1396 |
1380 |
7.28 |
|
|
|
24 |
B2 |
1273 |
1259 |
12.42 |
|
|
|
25 |
B2 |
904 |
894 |
53.12 |
|
|
|
26 |
B2 |
684 |
677 |
55.95 |
|
|
|
27 |
B2 |
415 |
410 |
28.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18013.3 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 17807.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.533 |
|
|
|
2 |
O |
-0.345 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
C |
-0.399 |
|
|
|
5 |
C |
-0.399 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.151 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.151 |
|
|
|
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 |
-4.609 |
4.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.855 |
0.000 |
0.000 |
y |
0.000 |
-32.242 |
0.000 |
z |
0.000 |
0.000 |
-38.975 |
|
Traceless |
| x | y | z |
x |
-8.246 |
0.000 |
0.000 |
y |
0.000 |
9.173 |
0.000 |
z |
0.000 |
0.000 |
-0.926 |
|
Polar |
3z2-r2 | -1.853 |
x2-y2 | -11.613 |
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 |
7.636 |
0.000 |
0.000 |
y |
0.000 |
8.155 |
0.000 |
z |
0.000 |
0.000 |
7.525 |
<r2> (average value of r
2) Å
2
<r2> |
132.146 |
(<r2>)1/2 |
11.495 |