Vibrational Frequencies calculated at PBEPBE/6-31G*
| 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' |
1832 |
1806 |
283.70 |
|
|
|
| 2 |
A' |
1334 |
1315 |
197.20 |
|
|
|
| 3 |
A' |
966 |
952 |
59.22 |
|
|
|
| 4 |
A' |
775 |
764 |
95.92 |
|
|
|
| 5 |
A' |
617 |
608 |
3.32 |
|
|
|
| 6 |
A' |
411 |
405 |
17.31 |
|
|
|
| 7 |
A' |
274 |
270 |
0.71 |
|
|
|
| 8 |
A" |
670 |
660 |
9.01 |
|
|
|
| 9 |
A" |
172 |
170 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3525.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3474.9 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*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.682 |
|
|
|
| 2 |
O |
-0.041 |
|
|
|
| 3 |
O |
-0.272 |
|
|
|
| 4 |
O |
-0.272 |
|
|
|
| 5 |
F |
-0.097 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.031 |
0.067 |
0.000 |
0.074 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.877 |
0.225 |
0.000 |
| y |
0.225 |
-26.427 |
0.000 |
| z |
0.000 |
0.000 |
-24.410 |
|
| Traceless |
| | x | y | z |
| x |
-1.459 |
0.225 |
0.000 |
| y |
0.225 |
-0.783 |
0.000 |
| z |
0.000 |
0.000 |
2.242 |
|
| Polar |
| 3z2-r2 | 4.484 |
| x2-y2 | -0.450 |
| xy | 0.225 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.012 |
-0.509 |
0.000 |
| y |
-0.509 |
5.008 |
0.000 |
| z |
0.000 |
0.000 |
1.483 |
<r2> (average value of r
2) Å
2
| <r2> |
93.160 |
| (<r2>)1/2 |
9.652 |