Vibrational Frequencies calculated at mPW1PW91/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1561 |
1490 |
172.95 |
|
|
|
| 2 |
A' |
1170 |
1117 |
214.65 |
|
|
|
| 3 |
A' |
1095 |
1045 |
5.46 |
|
|
|
| 4 |
A' |
814 |
777 |
111.73 |
|
|
|
| 5 |
A' |
626 |
598 |
0.28 |
|
|
|
| 6 |
A' |
456 |
435 |
3.76 |
|
|
|
| 7 |
A' |
271 |
259 |
0.79 |
|
|
|
| 8 |
A" |
644 |
615 |
11.23 |
|
|
|
| 9 |
A" |
144 |
137 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3390.0 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 3236.1 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 mPW1PW91/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.564 |
|
|
|
| 2 |
O |
-0.024 |
|
|
|
| 3 |
O |
-0.235 |
|
|
|
| 4 |
O |
-0.235 |
|
|
|
| 5 |
F |
-0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.008 |
0.181 |
0.000 |
0.181 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
94.835 |
| (<r2>)1/2 |
9.738 |