Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3616 |
3578 |
104.98 |
|
|
|
2 |
A' |
2313 |
2289 |
539.94 |
|
|
|
3 |
A' |
1298 |
1284 |
0.58 |
|
|
|
4 |
A' |
787 |
779 |
220.32 |
|
|
|
5 |
A' |
562 |
556 |
61.95 |
|
|
|
6 |
A" |
610 |
604 |
0.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4592.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4544.6 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.353 |
|
|
|
2 |
N |
-0.564 |
|
|
|
3 |
C |
0.443 |
|
|
|
4 |
O |
-0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.145 |
-0.618 |
0.000 |
2.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.215 |
-0.892 |
0.000 |
y |
-0.892 |
-18.642 |
0.000 |
z |
0.000 |
0.000 |
-16.536 |
|
Traceless |
| x | y | z |
x |
4.374 |
-0.892 |
0.000 |
y |
-0.892 |
-3.766 |
0.000 |
z |
0.000 |
0.000 |
-0.607 |
|
Polar |
3z2-r2 | -1.215 |
x2-y2 | 5.427 |
xy | -0.892 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.466 |
-1.330 |
0.000 |
y |
-1.330 |
3.821 |
0.000 |
z |
0.000 |
0.000 |
1.460 |
<r2> (average value of r
2) Å
2
<r2> |
35.489 |
(<r2>)1/2 |
5.957 |