Vibrational Frequencies calculated at HF/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' |
1490 |
1345 |
387.01 |
|
|
|
2 |
A' |
1252 |
1130 |
15.88 |
|
|
|
3 |
A' |
1226 |
1107 |
260.93 |
|
|
|
4 |
A' |
917 |
827 |
136.80 |
|
|
|
5 |
A' |
711 |
641 |
17.34 |
|
|
|
6 |
A' |
540 |
487 |
0.26 |
|
|
|
7 |
A' |
339 |
306 |
1.67 |
|
|
|
8 |
A" |
718 |
648 |
29.36 |
|
|
|
9 |
A" |
122 |
110 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3657.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3300.9 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.745 |
0.978 |
|
|
2 |
O |
-0.030 |
-0.169 |
|
|
3 |
O |
-0.322 |
-0.390 |
|
|
4 |
O |
-0.318 |
-0.399 |
|
|
5 |
F |
-0.075 |
-0.021 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.154 |
-0.363 |
0.000 |
0.395 |
CHELPG |
-0.145 |
-0.362 |
0.000 |
0.390 |
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 |
3.672 |
-0.935 |
0.000 |
y |
-0.935 |
4.173 |
0.000 |
z |
0.000 |
0.000 |
0.619 |
<r2> (average value of r
2) Å
2
<r2> |
91.547 |
(<r2>)1/2 |
9.568 |