Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
3224 |
3119 |
6.02 |
|
|
|
2 |
A' |
3165 |
3063 |
1.10 |
|
|
|
3 |
A' |
3140 |
3038 |
2.14 |
|
|
|
4 |
A' |
2666 |
2580 |
1.23 |
|
|
|
5 |
A' |
1649 |
1596 |
53.77 |
|
|
|
6 |
A' |
1432 |
1385 |
9.31 |
|
|
|
7 |
A' |
1311 |
1269 |
1.06 |
|
|
|
8 |
A' |
1085 |
1050 |
21.95 |
|
|
|
9 |
A' |
898 |
869 |
4.35 |
|
|
|
10 |
A' |
689 |
667 |
19.78 |
|
|
|
11 |
A' |
377 |
365 |
3.52 |
|
|
|
12 |
A" |
992 |
960 |
17.10 |
|
|
|
13 |
A" |
899 |
870 |
44.48 |
|
|
|
14 |
A" |
605 |
586 |
16.87 |
|
|
|
15 |
A" |
280 |
271 |
9.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11206.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10842.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.759 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
S |
-0.156 |
|
|
|
4 |
H |
0.309 |
|
|
|
5 |
H |
0.263 |
|
|
|
6 |
H |
0.366 |
|
|
|
7 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.755 |
0.300 |
0.000 |
0.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.402 |
-1.957 |
0.000 |
y |
-1.957 |
-23.837 |
0.000 |
z |
0.000 |
0.000 |
-29.771 |
|
Traceless |
| x | y | z |
x |
1.402 |
-1.957 |
0.000 |
y |
-1.957 |
3.750 |
0.000 |
z |
0.000 |
0.000 |
-5.152 |
|
Polar |
3z2-r2 | -10.305 |
x2-y2 | -1.565 |
xy | -1.957 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.275 |
1.718 |
0.001 |
y |
1.718 |
8.324 |
0.000 |
z |
0.001 |
0.000 |
5.565 |
<r2> (average value of r
2) Å
2
<r2> |
73.764 |
(<r2>)1/2 |
8.589 |