Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3149 |
3069 |
16.75 |
70.18 |
0.75 |
0.85 |
2 |
A' |
3026 |
2949 |
36.25 |
133.92 |
0.00 |
0.01 |
3 |
A' |
2474 |
2411 |
44.02 |
179.74 |
0.37 |
0.54 |
4 |
A' |
1497 |
1458 |
9.40 |
17.11 |
0.75 |
0.85 |
5 |
A' |
1376 |
1341 |
8.33 |
1.15 |
0.64 |
0.78 |
6 |
A' |
1079 |
1052 |
22.47 |
20.26 |
0.73 |
0.84 |
7 |
A' |
767 |
748 |
1.76 |
10.63 |
0.58 |
0.73 |
8 |
A' |
658 |
641 |
3.76 |
30.38 |
0.28 |
0.43 |
9 |
A" |
3142 |
3062 |
22.66 |
70.40 |
0.75 |
0.86 |
10 |
A" |
1492 |
1454 |
11.16 |
17.18 |
0.75 |
0.86 |
11 |
A" |
976 |
951 |
7.61 |
11.39 |
0.75 |
0.86 |
12 |
A" |
213 |
207 |
22.69 |
8.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9924.1 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9671.0 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.662 |
|
|
|
2 |
S |
0.036 |
|
|
|
3 |
H |
0.046 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.081 |
1.681 |
0.000 |
1.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.721 |
-1.594 |
0.000 |
y |
-1.594 |
-19.883 |
0.000 |
z |
0.000 |
0.000 |
-22.101 |
|
Traceless |
| x | y | z |
x |
2.271 |
-1.594 |
0.000 |
y |
-1.594 |
0.528 |
0.000 |
z |
0.000 |
0.000 |
-2.799 |
|
Polar |
3z2-r2 | -5.598 |
x2-y2 | 1.162 |
xy | -1.594 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.252 |
-0.297 |
0.000 |
y |
-0.297 |
5.532 |
0.000 |
z |
0.000 |
0.000 |
3.162 |
<r2> (average value of r
2) Å
2
<r2> |
34.501 |
(<r2>)1/2 |
5.874 |