Vibrational Frequencies calculated at B3LYP/STO-3G
| 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' |
1697 |
1514 |
33.73 |
|
|
|
| 2 |
A' |
1335 |
1191 |
28.15 |
|
|
|
| 3 |
A' |
1260 |
1124 |
58.29 |
|
|
|
| 4 |
A' |
824 |
735 |
38.97 |
|
|
|
| 5 |
A' |
589 |
525 |
3.28 |
|
|
|
| 6 |
A' |
422 |
377 |
0.25 |
|
|
|
| 7 |
A' |
241 |
215 |
0.36 |
|
|
|
| 8 |
A" |
504 |
450 |
2.10 |
|
|
|
| 9 |
A" |
138 |
123 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3504.6 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3127.5 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.140 |
|
|
|
| 2 |
O |
0.006 |
|
|
|
| 3 |
O |
-0.082 |
|
|
|
| 4 |
O |
-0.077 |
|
|
|
| 5 |
F |
0.013 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.033 |
-0.598 |
0.000 |
0.599 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.162 |
0.306 |
0.000 |
| y |
0.306 |
-23.164 |
0.000 |
| z |
0.000 |
0.000 |
-21.658 |
|
| Traceless |
| | x | y | z |
| x |
-1.751 |
0.306 |
0.000 |
| y |
0.306 |
-0.255 |
0.000 |
| z |
0.000 |
0.000 |
2.005 |
|
| Polar |
| 3z2-r2 | 4.011 |
| x2-y2 | -0.997 |
| xy | 0.306 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.593 |
-0.473 |
0.000 |
| y |
-0.473 |
3.586 |
0.000 |
| z |
0.000 |
0.000 |
0.386 |
<r2> (average value of r
2) Å
2
| <r2> |
95.923 |
| (<r2>)1/2 |
9.794 |