Vibrational Frequencies calculated at B3LYPultrafine/daug-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 |
A' |
2863 |
2863 |
145.67 |
274.36 |
0.32 |
0.49 |
2 |
A' |
1662 |
1662 |
87.95 |
15.31 |
0.73 |
0.85 |
3 |
A' |
1560 |
1560 |
7.85 |
17.98 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 3042.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3042.3 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.462 |
|
|
|
2 |
N |
-0.056 |
|
|
|
3 |
O |
-0.407 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.384 |
0.895 |
0.000 |
1.648 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.276 |
-1.442 |
0.000 |
y |
-1.442 |
-12.058 |
0.000 |
z |
0.000 |
0.000 |
-10.686 |
|
Traceless |
| x | y | z |
x |
0.095 |
-1.442 |
0.000 |
y |
-1.442 |
-1.077 |
0.000 |
z |
0.000 |
0.000 |
0.981 |
|
Polar |
3z2-r2 | 1.962 |
x2-y2 | 0.781 |
xy | -1.442 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.355 |
-0.376 |
0.000 |
y |
-0.376 |
2.838 |
0.000 |
z |
0.000 |
0.000 |
1.628 |
<r2> (average value of r
2) Å
2
<r2> |
14.290 |
(<r2>)1/2 |
3.780 |