Vibrational Frequencies calculated at BLYP/3-21G*
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 |
3081 |
3061 |
8.31 |
54.31 |
0.75 |
0.86 |
2 |
A |
3059 |
3039 |
7.24 |
82.02 |
0.75 |
0.86 |
3 |
A |
2981 |
2962 |
14.57 |
139.15 |
0.04 |
0.08 |
4 |
A |
2490 |
2474 |
29.59 |
161.03 |
0.30 |
0.46 |
5 |
A |
1506 |
1497 |
11.20 |
18.50 |
0.72 |
0.84 |
6 |
A |
1491 |
1481 |
11.04 |
26.34 |
0.75 |
0.86 |
7 |
A |
1363 |
1354 |
1.89 |
8.77 |
0.39 |
0.56 |
8 |
A |
981 |
974 |
13.13 |
6.92 |
0.62 |
0.76 |
9 |
A |
974 |
968 |
6.42 |
7.92 |
0.75 |
0.86 |
10 |
A |
868 |
863 |
9.09 |
40.35 |
0.63 |
0.77 |
11 |
A |
621 |
617 |
1.64 |
12.34 |
0.28 |
0.44 |
12 |
A |
444 |
441 |
0.83 |
11.41 |
0.30 |
0.46 |
13 |
A |
328 |
326 |
17.53 |
13.96 |
0.75 |
0.86 |
14 |
A |
228 |
227 |
0.19 |
6.73 |
0.59 |
0.74 |
15 |
A |
155 |
154 |
0.64 |
0.05 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10285.6 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10218.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.684 |
|
|
|
2 |
S |
0.052 |
|
|
|
3 |
S |
-0.148 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.223 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.085 |
1.310 |
0.949 |
1.948 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.990 |
-0.304 |
1.869 |
y |
-0.304 |
-35.005 |
0.652 |
z |
1.869 |
0.652 |
-33.419 |
|
Traceless |
| x | y | z |
x |
3.222 |
-0.304 |
1.869 |
y |
-0.304 |
-2.800 |
0.652 |
z |
1.869 |
0.652 |
-0.422 |
|
Polar |
3z2-r2 | -0.844 |
x2-y2 | 4.015 |
xy | -0.304 |
xz | 1.869 |
yz | 0.652 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.819 |
0.550 |
0.250 |
y |
0.550 |
5.259 |
0.153 |
z |
0.250 |
0.153 |
4.646 |
<r2> (average value of r
2) Å
2
<r2> |
105.969 |
(<r2>)1/2 |
10.294 |