Vibrational Frequencies calculated at B3LYP/TZVP
| 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' |
1826 |
1763 |
430.96 |
|
|
|
| 2 |
A' |
1350 |
1303 |
236.57 |
|
|
|
| 3 |
A' |
999 |
964 |
43.77 |
|
|
|
| 4 |
A' |
820 |
791 |
166.77 |
|
|
|
| 5 |
A' |
644 |
622 |
5.40 |
|
|
|
| 6 |
A' |
448 |
433 |
31.89 |
|
|
|
| 7 |
A' |
291 |
281 |
2.61 |
|
|
|
| 8 |
A" |
710 |
686 |
10.77 |
|
|
|
| 9 |
A" |
153 |
148 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3620.1 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3494.9 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 B3LYP/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.259 |
|
|
|
| 2 |
O |
-0.002 |
|
|
|
| 3 |
O |
-0.066 |
|
|
|
| 4 |
O |
-0.103 |
|
|
|
| 5 |
F |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.017 |
0.291 |
0.000 |
0.292 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.148 |
0.421 |
0.000 |
| y |
0.421 |
-27.971 |
0.000 |
| z |
0.000 |
0.000 |
-24.892 |
|
| Traceless |
| | x | y | z |
| x |
-1.716 |
0.421 |
0.000 |
| y |
0.421 |
-1.451 |
0.000 |
| z |
0.000 |
0.000 |
3.167 |
|
| Polar |
| 3z2-r2 | 6.335 |
| x2-y2 | -0.177 |
| xy | 0.421 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.425 |
-0.573 |
0.000 |
| y |
-0.573 |
5.222 |
0.000 |
| z |
0.000 |
0.000 |
1.731 |
<r2> (average value of r
2) Å
2
| <r2> |
92.735 |
| (<r2>)1/2 |
9.630 |