Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
221 |
214 |
5.79 |
17.71 |
0.67 |
0.80 |
2 |
A |
292 |
283 |
12.63 |
12.31 |
0.63 |
0.77 |
3 |
A |
621 |
602 |
2.54 |
11.89 |
0.14 |
0.25 |
4 |
A |
890 |
864 |
3.12 |
8.92 |
0.44 |
0.61 |
5 |
A |
1184 |
1148 |
0.79 |
14.99 |
0.68 |
0.81 |
6 |
A |
1425 |
1382 |
0.75 |
13.89 |
0.75 |
0.86 |
7 |
A |
2654 |
2575 |
1.70 |
146.29 |
0.12 |
0.21 |
8 |
A |
3074 |
2982 |
10.29 |
114.04 |
0.08 |
0.15 |
9 |
B |
255 |
247 |
40.84 |
3.43 |
0.75 |
0.86 |
10 |
B |
702 |
681 |
3.20 |
0.83 |
0.75 |
0.86 |
11 |
B |
731 |
709 |
33.71 |
8.23 |
0.75 |
0.86 |
12 |
B |
992 |
962 |
16.01 |
5.24 |
0.75 |
0.86 |
13 |
B |
1238 |
1201 |
29.98 |
1.56 |
0.75 |
0.86 |
14 |
B |
2654 |
2574 |
3.97 |
89.16 |
0.75 |
0.86 |
15 |
B |
3136 |
3042 |
1.54 |
75.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10034.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 9733.5 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.198 |
|
|
|
2 |
S |
-0.070 |
|
|
|
3 |
S |
-0.070 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
H |
0.090 |
|
|
|
6 |
H |
0.079 |
|
|
|
7 |
H |
0.079 |
|
|
|
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 |
0.358 |
0.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.468 |
1.659 |
0.000 |
y |
1.659 |
-38.121 |
0.000 |
z |
0.000 |
0.000 |
-32.196 |
|
Traceless |
| x | y | z |
x |
3.691 |
1.659 |
0.000 |
y |
1.659 |
-6.289 |
0.000 |
z |
0.000 |
0.000 |
2.598 |
|
Polar |
3z2-r2 | 5.197 |
x2-y2 | 6.653 |
xy | 1.659 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.401 |
0.123 |
0.000 |
y |
0.123 |
8.277 |
0.000 |
z |
0.000 |
0.000 |
5.496 |
<r2> (average value of r
2) Å
2
<r2> |
117.563 |
(<r2>)1/2 |
10.843 |