Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3663 |
3625 |
111.76 |
|
|
|
2 |
A' |
2308 |
2284 |
95.09 |
|
|
|
3 |
A' |
1207 |
1195 |
79.19 |
|
|
|
4 |
A' |
1076 |
1065 |
68.68 |
|
|
|
5 |
A' |
457 |
453 |
13.08 |
|
|
|
6 |
A" |
514 |
509 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4612.5 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 4565.0 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.399 |
|
|
|
2 |
C |
0.392 |
|
|
|
3 |
O |
-0.339 |
|
|
|
4 |
H |
0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.368 |
-3.628 |
0.000 |
3.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.862 |
-2.826 |
0.000 |
y |
-2.826 |
-17.759 |
0.000 |
z |
0.000 |
0.000 |
-16.429 |
|
Traceless |
| x | y | z |
x |
2.232 |
-2.826 |
0.000 |
y |
-2.826 |
-2.114 |
0.000 |
z |
0.000 |
0.000 |
-0.118 |
|
Polar |
3z2-r2 | -0.237 |
x2-y2 | 2.897 |
xy | -2.826 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.021 |
-0.107 |
0.000 |
y |
-0.107 |
4.307 |
0.000 |
z |
0.000 |
0.000 |
1.800 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |