Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
3702 |
3702 |
256.12 |
|
|
|
2 |
A' |
2025 |
2025 |
725.42 |
|
|
|
3 |
A' |
881 |
881 |
2.25 |
|
|
|
4 |
A' |
649 |
649 |
355.36 |
|
|
|
5 |
A' |
463 |
463 |
77.61 |
|
|
|
6 |
A" |
491 |
491 |
5.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4105.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4105.4 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.770 |
|
|
|
2 |
C |
0.561 |
|
|
|
3 |
S |
-0.023 |
|
|
|
4 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.068 |
1.572 |
0.000 |
1.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.798 |
2.959 |
0.000 |
y |
2.959 |
-19.557 |
0.000 |
z |
0.000 |
0.000 |
-25.603 |
|
Traceless |
| x | y | z |
x |
-2.218 |
2.959 |
0.000 |
y |
2.959 |
5.643 |
0.000 |
z |
0.000 |
0.000 |
-3.425 |
|
Polar |
3z2-r2 | -6.851 |
x2-y2 | -5.241 |
xy | 2.959 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.189 |
-0.283 |
0.000 |
y |
-0.283 |
10.076 |
0.000 |
z |
0.000 |
0.000 |
4.154 |
<r2> (average value of r
2) Å
2
<r2> |
60.930 |
(<r2>)1/2 |
7.806 |