Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
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' |
3182 |
3149 |
5.41 |
|
|
|
2 |
A' |
3113 |
3081 |
1.63 |
|
|
|
3 |
A' |
3091 |
3059 |
2.17 |
|
|
|
4 |
A' |
2613 |
2586 |
2.42 |
|
|
|
5 |
A' |
1614 |
1598 |
43.85 |
|
|
|
6 |
A' |
1381 |
1367 |
7.25 |
|
|
|
7 |
A' |
1262 |
1249 |
1.63 |
|
|
|
8 |
A' |
1045 |
1034 |
21.89 |
|
|
|
9 |
A' |
861 |
852 |
4.24 |
|
|
|
10 |
A' |
688 |
681 |
17.93 |
|
|
|
11 |
A' |
364 |
360 |
3.86 |
|
|
|
12 |
A" |
957 |
947 |
16.84 |
|
|
|
13 |
A" |
834 |
825 |
32.89 |
|
|
|
14 |
A" |
586 |
580 |
10.76 |
|
|
|
15 |
A" |
284 |
281 |
14.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10937.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 10824.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.341 |
|
|
|
2 |
C |
-0.022 |
|
|
|
3 |
S |
-0.200 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.820 |
0.310 |
0.000 |
0.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.834 |
-1.969 |
0.000 |
y |
-1.969 |
-23.018 |
0.000 |
z |
0.000 |
0.000 |
-28.909 |
|
Traceless |
| x | y | z |
x |
1.129 |
-1.969 |
0.000 |
y |
-1.969 |
3.854 |
0.000 |
z |
0.000 |
0.000 |
-4.983 |
|
Polar |
3z2-r2 | -9.965 |
x2-y2 | -1.817 |
xy | -1.969 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.235 |
1.568 |
0.000 |
y |
1.568 |
7.237 |
0.000 |
z |
0.000 |
0.000 |
3.512 |
<r2> (average value of r
2) Å
2
<r2> |
73.721 |
(<r2>)1/2 |
8.586 |