Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
2340 |
2264 |
395.70 |
15.10 |
0.16 |
0.28 |
| 2 |
Σ |
1324 |
1281 |
70.17 |
18.70 |
0.15 |
0.26 |
| 3 |
Π |
617 |
597 |
4.98 |
0.07 |
0.75 |
0.86 |
| 3 |
Π |
617 |
597 |
4.98 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2448.5 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2368.9 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.365 |
|
|
|
| 2 |
N |
0.760 |
|
|
|
| 3 |
O |
-0.395 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.076 |
0.076 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.354 |
0.000 |
0.000 |
| y |
0.000 |
-15.354 |
0.000 |
| z |
0.000 |
0.000 |
-19.234 |
|
| Traceless |
| | x | y | z |
| x |
1.940 |
0.000 |
0.000 |
| y |
0.000 |
1.940 |
0.000 |
| z |
0.000 |
0.000 |
-3.880 |
|
| Polar |
| 3z2-r2 | -7.760 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.947 |
0.000 |
0.000 |
| y |
0.000 |
1.947 |
0.000 |
| z |
0.000 |
0.000 |
4.740 |
<r2> (average value of r
2) Å
2
| <r2> |
30.287 |
| (<r2>)1/2 |
5.503 |