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 |
3089 |
3066 |
8.84 |
59.86 |
0.75 |
0.86 |
2 |
A |
3070 |
3046 |
7.95 |
91.96 |
0.75 |
0.86 |
3 |
A |
2982 |
2959 |
16.09 |
155.31 |
0.03 |
0.06 |
4 |
A |
2505 |
2486 |
27.17 |
174.53 |
0.30 |
0.46 |
5 |
A |
1456 |
1445 |
9.38 |
15.36 |
0.73 |
0.84 |
6 |
A |
1434 |
1423 |
7.00 |
22.00 |
0.75 |
0.86 |
7 |
A |
1320 |
1310 |
7.27 |
8.17 |
0.37 |
0.54 |
8 |
A |
952 |
945 |
8.77 |
6.74 |
0.61 |
0.76 |
9 |
A |
948 |
941 |
6.04 |
6.90 |
0.72 |
0.83 |
10 |
A |
842 |
835 |
9.56 |
37.72 |
0.61 |
0.76 |
11 |
A |
637 |
632 |
1.81 |
11.45 |
0.30 |
0.46 |
12 |
A |
453 |
449 |
0.90 |
13.64 |
0.28 |
0.44 |
13 |
A |
313 |
311 |
17.70 |
9.97 |
0.75 |
0.86 |
14 |
A |
224 |
222 |
0.34 |
6.49 |
0.56 |
0.72 |
15 |
A |
163 |
162 |
0.58 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10194.0 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 10115.5 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 |
-0.417 |
|
|
|
2 |
S |
0.014 |
|
|
|
3 |
S |
-0.095 |
|
|
|
4 |
H |
0.076 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.101 |
1.332 |
0.945 |
1.970 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.762 |
-0.384 |
1.887 |
y |
-0.384 |
-34.968 |
0.627 |
z |
1.887 |
0.627 |
-33.270 |
|
Traceless |
| x | y | z |
x |
3.357 |
-0.384 |
1.887 |
y |
-0.384 |
-2.953 |
0.627 |
z |
1.887 |
0.627 |
-0.404 |
|
Polar |
3z2-r2 | -0.809 |
x2-y2 | 4.206 |
xy | -0.384 |
xz | 1.887 |
yz | 0.627 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.346 |
0.503 |
0.215 |
y |
0.503 |
5.730 |
0.115 |
z |
0.215 |
0.115 |
5.026 |
<r2> (average value of r
2) Å
2
<r2> |
106.754 |
(<r2>)1/2 |
10.332 |