Vibrational Frequencies calculated at PBE1PBE/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1561 |
1499 |
0.16 |
|
|
|
2 |
A1 |
1011 |
971 |
45.00 |
|
|
|
3 |
A1 |
440 |
422 |
0.10 |
|
|
|
4 |
A1 |
213 |
205 |
0.32 |
|
|
|
5 |
A2 |
210 |
202 |
0.00 |
|
|
|
6 |
B1 |
119 |
114 |
0.02 |
|
|
|
7 |
B2 |
1498 |
1438 |
328.94 |
|
|
|
8 |
B2 |
646 |
620 |
12.37 |
|
|
|
9 |
B2 |
636 |
611 |
766.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3167.8 cm
-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 3040.4 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 PBE1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.256 |
|
|
|
2 |
N |
0.349 |
|
|
|
3 |
N |
0.349 |
|
|
|
4 |
O |
-0.221 |
|
|
|
5 |
O |
-0.221 |
|
|
|
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 |
-0.644 |
0.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.091 |
0.000 |
0.000 |
y |
0.000 |
-28.370 |
0.000 |
z |
0.000 |
0.000 |
-27.674 |
|
Traceless |
| x | y | z |
x |
3.931 |
0.000 |
0.000 |
y |
0.000 |
-2.488 |
0.000 |
z |
0.000 |
0.000 |
-1.443 |
|
Polar |
3z2-r2 | -2.887 |
x2-y2 | 4.279 |
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 |
1.147 |
0.000 |
0.000 |
y |
0.000 |
7.757 |
0.000 |
z |
0.000 |
0.000 |
2.066 |
<r2> (average value of r
2) Å
2
<r2> |
120.636 |
(<r2>)1/2 |
10.983 |