Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
1831 |
1763 |
423.81 |
|
|
|
2 |
A' |
1354 |
1303 |
225.24 |
|
|
|
3 |
A' |
1007 |
969 |
43.77 |
|
|
|
4 |
A' |
819 |
789 |
164.20 |
|
|
|
5 |
A' |
655 |
630 |
4.90 |
|
|
|
6 |
A' |
458 |
441 |
30.88 |
|
|
|
7 |
A' |
296 |
285 |
2.45 |
|
|
|
8 |
A" |
730 |
703 |
11.29 |
|
|
|
9 |
A" |
161 |
155 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3655.4 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3518.7 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.507 |
|
|
|
2 |
O |
-0.016 |
|
|
|
3 |
O |
-0.194 |
|
|
|
4 |
O |
-0.219 |
|
|
|
5 |
F |
-0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.024 |
0.145 |
0.000 |
0.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.815 |
0.409 |
0.000 |
y |
0.409 |
-27.642 |
0.000 |
z |
0.000 |
0.000 |
-24.767 |
|
Traceless |
| x | y | z |
x |
-1.610 |
0.409 |
0.000 |
y |
0.409 |
-1.352 |
0.000 |
z |
0.000 |
0.000 |
2.962 |
|
Polar |
3z2-r2 | 5.924 |
x2-y2 | -0.172 |
xy | 0.409 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.432 |
-0.544 |
0.000 |
y |
-0.544 |
5.257 |
0.000 |
z |
0.000 |
0.000 |
1.938 |
<r2> (average value of r
2) Å
2
<r2> |
91.597 |
(<r2>)1/2 |
9.571 |