Vibrational Frequencies calculated at BLYP/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 |
A' |
2375 |
2362 |
263.60 |
170.61 |
0.33 |
0.49 |
| 2 |
A' |
1474 |
1466 |
10.11 |
27.57 |
0.64 |
0.78 |
| 3 |
A' |
1245 |
1238 |
41.38 |
11.83 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2547.1 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2533.1 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 BLYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.233 |
|
|
|
| 2 |
N |
-0.014 |
|
|
|
| 3 |
O |
-0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.427 |
0.808 |
0.000 |
1.640 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.773 |
-1.338 |
0.000 |
| y |
-1.338 |
-11.717 |
0.000 |
| z |
0.000 |
0.000 |
-10.200 |
|
| Traceless |
| | x | y | z |
| x |
0.185 |
-1.338 |
0.000 |
| y |
-1.338 |
-1.231 |
0.000 |
| z |
0.000 |
0.000 |
1.045 |
|
| Polar |
| 3z2-r2 | 2.090 |
| x2-y2 | 0.944 |
| xy | -1.338 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.363 |
-0.564 |
0.000 |
| y |
-0.564 |
2.027 |
0.000 |
| z |
0.000 |
0.000 |
0.597 |
<r2> (average value of r
2) Å
2
| <r2> |
14.957 |
| (<r2>)1/2 |
3.867 |