Vibrational Frequencies calculated at B3LYP/aug-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' |
3652 |
3544 |
222.97 |
|
|
|
2 |
A' |
2028 |
1968 |
755.96 |
|
|
|
3 |
A' |
873 |
848 |
1.43 |
|
|
|
4 |
A' |
676 |
656 |
341.07 |
|
|
|
5 |
A' |
449 |
435 |
60.95 |
|
|
|
6 |
A" |
477 |
463 |
4.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4077.8 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 3957.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.114 |
|
|
|
2 |
C |
-0.255 |
|
|
|
3 |
S |
0.162 |
|
|
|
4 |
H |
-0.021 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.107 |
1.527 |
0.000 |
1.886 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.724 |
3.071 |
0.000 |
y |
3.071 |
-19.998 |
0.000 |
z |
0.000 |
0.000 |
-25.593 |
|
Traceless |
| x | y | z |
x |
-1.929 |
3.071 |
0.000 |
y |
3.071 |
5.161 |
0.000 |
z |
0.000 |
0.000 |
-3.232 |
|
Polar |
3z2-r2 | -6.463 |
x2-y2 | -4.726 |
xy | 3.071 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.272 |
-0.230 |
0.000 |
y |
-0.230 |
10.019 |
0.000 |
z |
0.000 |
0.000 |
4.227 |
<r2> (average value of r
2) Å
2
<r2> |
61.638 |
(<r2>)1/2 |
7.851 |