Vibrational Frequencies calculated at B3LYP/LANL2DZ
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' |
3203 |
3079 |
14.72 |
59.08 |
0.75 |
0.86 |
2 |
A' |
3083 |
2964 |
30.10 |
141.81 |
0.01 |
0.01 |
3 |
A' |
2502 |
2405 |
38.51 |
142.99 |
0.32 |
0.48 |
4 |
A' |
1507 |
1448 |
10.95 |
16.95 |
0.73 |
0.85 |
5 |
A' |
1393 |
1339 |
1.74 |
0.37 |
0.71 |
0.83 |
6 |
A' |
1099 |
1057 |
22.72 |
22.59 |
0.73 |
0.84 |
7 |
A' |
792 |
761 |
1.71 |
9.83 |
0.67 |
0.81 |
8 |
A' |
657 |
632 |
3.12 |
29.83 |
0.30 |
0.46 |
9 |
A" |
3199 |
3075 |
27.25 |
58.85 |
0.75 |
0.86 |
10 |
A" |
1501 |
1443 |
12.50 |
18.44 |
0.75 |
0.86 |
11 |
A" |
991 |
953 |
13.07 |
12.62 |
0.75 |
0.86 |
12 |
A" |
226 |
217 |
23.75 |
26.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10076.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9685.1 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.790 |
|
|
|
2 |
S |
-0.040 |
|
|
|
3 |
H |
0.076 |
|
|
|
4 |
H |
0.256 |
|
|
|
5 |
H |
0.249 |
|
|
|
6 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.059 |
1.666 |
0.000 |
1.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.647 |
-1.576 |
0.000 |
y |
-1.576 |
-19.547 |
0.000 |
z |
0.000 |
0.000 |
-21.810 |
|
Traceless |
| x | y | z |
x |
2.032 |
-1.576 |
0.000 |
y |
-1.576 |
0.681 |
0.000 |
z |
0.000 |
0.000 |
-2.713 |
|
Polar |
3z2-r2 | -5.426 |
x2-y2 | 0.900 |
xy | -1.576 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.861 |
-0.299 |
0.000 |
y |
-0.299 |
5.065 |
0.000 |
z |
0.000 |
0.000 |
1.882 |
<r2> (average value of r
2) Å
2
<r2> |
37.094 |
(<r2>)1/2 |
6.090 |