Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
1945 |
1767 |
766.88 |
|
|
|
2 |
A' |
1546 |
1405 |
275.62 |
|
|
|
3 |
A' |
1292 |
1174 |
11.14 |
|
|
|
4 |
A' |
1037 |
942 |
188.85 |
|
|
|
5 |
A' |
836 |
760 |
11.03 |
|
|
|
6 |
A' |
645 |
586 |
2.95 |
|
|
|
7 |
A' |
401 |
364 |
1.57 |
|
|
|
8 |
A" |
896 |
814 |
23.78 |
|
|
|
9 |
A" |
166 |
151 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4382.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3981.8 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.662 |
|
|
|
2 |
O |
-0.160 |
|
|
|
3 |
O |
-0.631 |
|
|
|
4 |
O |
-0.668 |
|
|
|
5 |
F |
-0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.233 |
-0.809 |
0.000 |
0.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.142 |
0.549 |
0.000 |
y |
0.549 |
-27.814 |
0.000 |
z |
0.000 |
0.000 |
-24.540 |
|
Traceless |
| x | y | z |
x |
-1.965 |
0.549 |
0.000 |
y |
0.549 |
-1.473 |
0.000 |
z |
0.000 |
0.000 |
3.438 |
|
Polar |
3z2-r2 | 6.877 |
x2-y2 | -0.328 |
xy | 0.549 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.258 |
-0.655 |
0.000 |
y |
-0.655 |
4.567 |
0.000 |
z |
0.000 |
0.000 |
2.207 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |