Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3504 |
3381 |
264.26 |
31.09 |
0.22 |
0.37 |
2 |
Σ |
2344 |
2262 |
432.98 |
48.57 |
0.05 |
0.10 |
3 |
Σ |
1315 |
1269 |
135.36 |
24.89 |
0.19 |
0.32 |
4 |
Π |
573 |
553 |
2.38 |
0.18 |
0.75 |
0.86 |
4 |
Π |
573 |
553 |
2.38 |
0.18 |
0.75 |
0.86 |
5 |
Π |
230 |
222 |
72.97 |
4.61 |
0.75 |
0.86 |
5 |
Π |
230 |
222 |
72.97 |
4.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4383.8 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4230.8 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.627 |
|
|
|
2 |
N |
0.461 |
|
|
|
3 |
C |
-0.456 |
|
|
|
4 |
H |
0.623 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.150 |
3.150 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.784 |
0.000 |
0.000 |
y |
0.000 |
-16.784 |
0.000 |
z |
0.000 |
0.000 |
-14.003 |
|
Traceless |
| x | y | z |
x |
-1.391 |
0.000 |
0.000 |
y |
0.000 |
-1.391 |
0.000 |
z |
0.000 |
0.000 |
2.781 |
|
Polar |
3z2-r2 | 5.562 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.503 |
0.000 |
0.000 |
y |
0.000 |
2.503 |
0.000 |
z |
0.000 |
0.000 |
6.347 |
<r2> (average value of r
2) Å
2
<r2> |
34.222 |
(<r2>)1/2 |
5.850 |