Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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 |
3611 |
3586 |
27.99 |
|
|
|
2 |
A |
3476 |
3452 |
24.61 |
|
|
|
3 |
A |
3102 |
3081 |
1.94 |
|
|
|
4 |
A |
3014 |
2993 |
9.89 |
|
|
|
5 |
A |
2958 |
2938 |
18.57 |
|
|
|
6 |
A |
1576 |
1565 |
155.23 |
|
|
|
7 |
A |
1434 |
1425 |
9.83 |
|
|
|
8 |
A |
1429 |
1419 |
13.88 |
|
|
|
9 |
A |
1360 |
1350 |
129.37 |
|
|
|
10 |
A |
1336 |
1326 |
65.16 |
|
|
|
11 |
A |
1285 |
1277 |
46.49 |
|
|
|
12 |
A |
996 |
989 |
1.81 |
|
|
|
13 |
A |
984 |
977 |
14.34 |
|
|
|
14 |
A |
957 |
950 |
8.41 |
|
|
|
15 |
A |
721 |
716 |
5.45 |
|
|
|
16 |
A |
607 |
602 |
5.47 |
|
|
|
17 |
A |
493 |
489 |
6.12 |
|
|
|
18 |
A |
410 |
407 |
1.40 |
|
|
|
19 |
A |
364 |
361 |
2.41 |
|
|
|
20 |
A |
284 |
282 |
143.45 |
|
|
|
21 |
A |
36 |
35 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15214.6 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15109.6 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
S |
-0.306 |
|
|
|
3 |
C |
-0.256 |
|
|
|
4 |
N |
-0.134 |
|
|
|
5 |
H |
0.125 |
|
|
|
6 |
H |
0.095 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.226 |
1.473 |
0.056 |
4.476 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.404 |
1.191 |
0.069 |
y |
1.191 |
-28.193 |
0.038 |
z |
0.069 |
0.038 |
-33.593 |
|
Traceless |
| x | y | z |
x |
-0.511 |
1.191 |
0.069 |
y |
1.191 |
4.306 |
0.038 |
z |
0.069 |
0.038 |
-3.795 |
|
Polar |
3z2-r2 | -7.590 |
x2-y2 | -3.211 |
xy | 1.191 |
xz | 0.069 |
yz | 0.038 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.850 |
0.579 |
-0.007 |
y |
0.579 |
7.996 |
0.004 |
z |
-0.007 |
0.004 |
5.050 |
<r2> (average value of r
2) Å
2
<r2> |
109.107 |
(<r2>)1/2 |
10.445 |