Vibrational Frequencies calculated at BLYP/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 |
215 |
213 |
10.21 |
23.96 |
0.60 |
0.75 |
2 |
A |
270 |
268 |
25.03 |
14.49 |
0.65 |
0.79 |
3 |
A |
559 |
554 |
5.22 |
20.21 |
0.19 |
0.31 |
4 |
A |
832 |
826 |
4.06 |
18.23 |
0.53 |
0.69 |
5 |
A |
1168 |
1159 |
2.12 |
26.17 |
0.70 |
0.83 |
6 |
A |
1446 |
1435 |
1.79 |
20.56 |
0.75 |
0.86 |
7 |
A |
2409 |
2391 |
14.75 |
147.82 |
0.19 |
0.32 |
8 |
A |
3059 |
3036 |
9.40 |
98.46 |
0.10 |
0.19 |
9 |
B |
232 |
230 |
55.75 |
4.68 |
0.75 |
0.86 |
10 |
B |
621 |
616 |
73.30 |
8.87 |
0.75 |
0.86 |
11 |
B |
688 |
683 |
0.05 |
5.41 |
0.75 |
0.86 |
12 |
B |
957 |
950 |
24.48 |
12.11 |
0.75 |
0.86 |
13 |
B |
1236 |
1227 |
31.80 |
4.28 |
0.75 |
0.86 |
14 |
B |
2410 |
2391 |
61.09 |
110.08 |
0.75 |
0.86 |
15 |
B |
3138 |
3114 |
1.59 |
66.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9619.9 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9546.8 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.608 |
|
|
|
2 |
S |
0.034 |
|
|
|
3 |
S |
0.034 |
|
|
|
4 |
H |
0.205 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.065 |
|
|
|
7 |
H |
0.065 |
|
|
|
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 |
0.532 |
0.532 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.786 |
2.854 |
0.000 |
y |
2.854 |
-40.532 |
0.000 |
z |
0.000 |
0.000 |
-32.924 |
|
Traceless |
| x | y | z |
x |
4.942 |
2.854 |
0.000 |
y |
2.854 |
-8.177 |
0.000 |
z |
0.000 |
0.000 |
3.235 |
|
Polar |
3z2-r2 | 6.469 |
x2-y2 | 8.746 |
xy | 2.854 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.446 |
0.140 |
0.000 |
y |
0.140 |
8.859 |
0.000 |
z |
0.000 |
0.000 |
5.217 |
<r2> (average value of r
2) Å
2
<r2> |
126.189 |
(<r2>)1/2 |
11.233 |