Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3356 |
3181 |
0.21 |
|
|
|
| 2 |
A1 |
1691 |
1603 |
40.68 |
|
|
|
| 3 |
A1 |
1392 |
1319 |
20.44 |
|
|
|
| 4 |
B1 |
874 |
828 |
277.99 |
|
|
|
| 5 |
B2 |
3416 |
3238 |
4.03 |
|
|
|
| 6 |
B2 |
1070 |
1014 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5899.1 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 5591.2 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 wB97X-D/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.074 |
|
|
|
| 2 |
N |
-0.756 |
|
|
|
| 3 |
H |
0.341 |
|
|
|
| 4 |
H |
0.341 |
|
|
|
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 |
3.729 |
3.729 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.600 |
0.000 |
0.000 |
| y |
0.000 |
-10.647 |
0.000 |
| z |
0.000 |
0.000 |
-13.436 |
|
| Traceless |
| | x | y | z |
| x |
-0.558 |
0.000 |
0.000 |
| y |
0.000 |
2.371 |
0.000 |
| z |
0.000 |
0.000 |
-1.813 |
|
| Polar |
| 3z2-r2 | -3.626 |
| x2-y2 | -1.953 |
| 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 |
1.193 |
0.000 |
0.000 |
| y |
0.000 |
2.004 |
0.000 |
| z |
0.000 |
0.000 |
3.015 |
<r2> (average value of r
2) Å
2
| <r2> |
17.066 |
| (<r2>)1/2 |
4.131 |