Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
3204 |
3167 |
1.04 |
|
|
|
2 |
A1 |
3167 |
3130 |
3.82 |
|
|
|
3 |
A1 |
1429 |
1413 |
8.03 |
|
|
|
4 |
A1 |
1357 |
1342 |
0.55 |
|
|
|
5 |
A1 |
1072 |
1060 |
4.13 |
|
|
|
6 |
A1 |
1039 |
1027 |
3.86 |
|
|
|
7 |
A1 |
828 |
819 |
22.18 |
|
|
|
8 |
A1 |
598 |
592 |
0.07 |
|
|
|
9 |
A2 |
870 |
860 |
0.00 |
|
|
|
10 |
A2 |
649 |
642 |
0.00 |
|
|
|
11 |
A2 |
554 |
548 |
0.00 |
|
|
|
12 |
B1 |
830 |
820 |
0.09 |
|
|
|
13 |
B1 |
697 |
689 |
149.56 |
|
|
|
14 |
B1 |
444 |
439 |
1.29 |
|
|
|
15 |
B2 |
3202 |
3165 |
0.00 |
|
|
|
16 |
B2 |
3153 |
3117 |
3.84 |
|
|
|
17 |
B2 |
1511 |
1494 |
0.37 |
|
|
|
18 |
B2 |
1231 |
1217 |
10.78 |
|
|
|
19 |
B2 |
1075 |
1063 |
5.88 |
|
|
|
20 |
B2 |
852 |
842 |
1.79 |
|
|
|
21 |
B2 |
733 |
725 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14247.6 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 14085.2 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.049 |
|
|
|
2 |
C |
-0.243 |
|
|
|
3 |
C |
-0.243 |
|
|
|
4 |
C |
-0.115 |
|
|
|
5 |
C |
-0.115 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
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 |
-0.482 |
0.482 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.833 |
0.000 |
0.000 |
y |
0.000 |
-31.836 |
0.000 |
z |
0.000 |
0.000 |
-34.907 |
|
Traceless |
| x | y | z |
x |
-7.462 |
0.000 |
0.000 |
y |
0.000 |
6.034 |
0.000 |
z |
0.000 |
0.000 |
1.427 |
|
Polar |
3z2-r2 | 2.855 |
x2-y2 | -8.997 |
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 |
6.063 |
0.000 |
0.000 |
y |
0.000 |
10.325 |
0.000 |
z |
0.000 |
0.000 |
11.208 |
<r2> (average value of r
2) Å
2
<r2> |
113.761 |
(<r2>)1/2 |
10.666 |