Vibrational Frequencies calculated at PBE1PBE/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' |
3268 |
3139 |
5.34 |
|
|
|
2 |
A' |
3203 |
3076 |
1.53 |
|
|
|
3 |
A' |
3179 |
3053 |
1.58 |
|
|
|
4 |
A' |
2728 |
2620 |
6.34 |
|
|
|
5 |
A' |
1683 |
1616 |
35.82 |
|
|
|
6 |
A' |
1485 |
1426 |
7.76 |
|
|
|
7 |
A' |
1353 |
1299 |
0.26 |
|
|
|
8 |
A' |
1134 |
1090 |
26.94 |
|
|
|
9 |
A' |
945 |
908 |
8.94 |
|
|
|
10 |
A' |
716 |
687 |
16.96 |
|
|
|
11 |
A' |
400 |
384 |
3.64 |
|
|
|
12 |
A" |
1022 |
982 |
23.72 |
|
|
|
13 |
A" |
940 |
903 |
75.33 |
|
|
|
14 |
A" |
625 |
600 |
18.60 |
|
|
|
15 |
A" |
281 |
270 |
21.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11480.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11026.3 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.436 |
|
|
|
2 |
C |
-0.430 |
|
|
|
3 |
S |
0.027 |
|
|
|
4 |
H |
0.212 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.256 |
|
|
|
7 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.035 |
0.349 |
0.000 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.960 |
-1.980 |
0.000 |
y |
-1.980 |
-22.885 |
0.000 |
z |
0.000 |
0.000 |
-29.669 |
|
Traceless |
| x | y | z |
x |
1.317 |
-1.980 |
0.000 |
y |
-1.980 |
4.429 |
0.000 |
z |
0.000 |
0.000 |
-5.746 |
|
Polar |
3z2-r2 | -11.493 |
x2-y2 | -2.074 |
xy | -1.980 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.568 |
1.344 |
0.000 |
y |
1.344 |
6.257 |
0.000 |
z |
0.000 |
0.000 |
2.125 |
<r2> (average value of r
2) Å
2
<r2> |
73.098 |
(<r2>)1/2 |
8.550 |