Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
1839 |
1773 |
408.16 |
|
|
|
2 |
A' |
1358 |
1309 |
224.10 |
|
|
|
3 |
A' |
993 |
957 |
46.20 |
|
|
|
4 |
A' |
804 |
776 |
158.03 |
|
|
|
5 |
A' |
646 |
623 |
3.71 |
|
|
|
6 |
A' |
457 |
440 |
26.47 |
|
|
|
7 |
A' |
293 |
283 |
2.19 |
|
|
|
8 |
A" |
711 |
685 |
10.41 |
|
|
|
9 |
A" |
160 |
154 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3630.4 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 3500.4 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.019 |
|
|
0.746 |
2 |
O |
0.137 |
|
|
-0.132 |
3 |
O |
-0.019 |
|
|
-0.282 |
4 |
O |
-0.041 |
|
|
-0.291 |
5 |
F |
-0.095 |
|
|
-0.042 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.052 |
0.123 |
0.000 |
0.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.053 |
0.142 |
0.000 |
0.151 |
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 |
4.695 |
-0.547 |
-0.000 |
y |
-0.547 |
5.556 |
0.000 |
z |
-0.000 |
0.000 |
2.163 |
<r2> (average value of r
2) Å
2
<r2> |
92.485 |
(<r2>)1/2 |
9.617 |