Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
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' |
3033 |
3033 |
134.75 |
63.49 |
0.33 |
0.49 |
2 |
A' |
1581 |
1581 |
17.57 |
12.29 |
0.67 |
0.81 |
3 |
A' |
1500 |
1500 |
1.81 |
2.30 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 3056.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3056.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.118 |
|
|
|
2 |
N |
-0.068 |
|
|
|
3 |
O |
-0.050 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.231 |
0.204 |
0.000 |
1.248 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.754 |
-1.124 |
-0.001 |
y |
-1.124 |
-10.959 |
-0.001 |
z |
-0.001 |
-0.001 |
-9.277 |
|
Traceless |
| x | y | z |
x |
0.364 |
-1.124 |
-0.001 |
y |
-1.124 |
-1.444 |
-0.001 |
z |
-0.001 |
-0.001 |
1.080 |
|
Polar |
3z2-r2 | 2.160 |
x2-y2 | 1.205 |
xy | -1.124 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.755 |
-0.388 |
-0.000 |
y |
-0.388 |
1.257 |
-0.000 |
z |
-0.000 |
-0.000 |
0.388 |
<r2> (average value of r
2) Å
2
<r2> |
14.540 |
(<r2>)1/2 |
3.813 |