Vibrational Frequencies calculated at BLYP/6-31G
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' |
2553 |
2534 |
260.46 |
205.30 |
0.33 |
0.50 |
2 |
A' |
1503 |
1492 |
19.01 |
27.66 |
0.65 |
0.78 |
3 |
A' |
1395 |
1384 |
44.33 |
16.73 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2725.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2704.9 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.246 |
|
|
|
2 |
N |
-0.024 |
|
|
|
3 |
O |
-0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.581 |
0.945 |
0.000 |
1.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.137 |
-1.467 |
0.000 |
y |
-1.467 |
-12.163 |
0.000 |
z |
0.000 |
0.000 |
-10.415 |
|
Traceless |
| x | y | z |
x |
0.153 |
-1.467 |
0.000 |
y |
-1.467 |
-1.388 |
0.000 |
z |
0.000 |
0.000 |
1.235 |
|
Polar |
3z2-r2 | 2.469 |
x2-y2 | 1.027 |
xy | -1.467 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.514 |
-0.586 |
0.000 |
y |
-0.586 |
2.261 |
0.000 |
z |
0.000 |
0.000 |
0.724 |
<r2> (average value of r
2) Å
2
<r2> |
14.922 |
(<r2>)1/2 |
3.863 |