Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
| 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 |
3532 |
3532 |
258.85 |
28.40 |
0.26 |
0.41 |
| 2 |
Σ |
2296 |
2296 |
376.95 |
14.30 |
0.08 |
0.15 |
| 3 |
Σ |
1296 |
1296 |
83.24 |
26.40 |
0.29 |
0.45 |
| 4 |
Π |
561 |
561 |
1.40 |
0.22 |
0.75 |
0.86 |
| 4 |
Π |
561 |
561 |
1.40 |
0.22 |
0.75 |
0.86 |
| 5 |
Π |
106i |
106i |
86.93 |
4.56 |
0.75 |
0.86 |
| 5 |
Π |
106i |
106i |
86.93 |
4.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4017.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4017.2 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 B2PLYP=FULLultrafine/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.330 |
|
|
|
| 2 |
N |
0.084 |
|
|
|
| 3 |
C |
0.042 |
|
|
|
| 4 |
H |
0.204 |
|
|
|
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 |
-2.972 |
2.972 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.711 |
0.000 |
0.000 |
| y |
0.000 |
-16.711 |
0.000 |
| z |
0.000 |
0.000 |
-14.070 |
|
| Traceless |
| | x | y | z |
| x |
-1.320 |
0.000 |
0.000 |
| y |
0.000 |
-1.320 |
0.000 |
| z |
0.000 |
0.000 |
2.641 |
|
| Polar |
| 3z2-r2 | 5.281 |
| 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 |
1.457 |
0.000 |
0.000 |
| y |
0.000 |
1.457 |
0.000 |
| z |
0.000 |
0.000 |
5.797 |
<r2> (average value of r
2) Å
2
| <r2> |
34.540 |
| (<r2>)1/2 |
5.877 |