Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
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 |
3348 |
3208 |
13.34 |
115.02 |
0.18 |
0.31 |
2 |
A1 |
1563 |
1498 |
16.83 |
10.88 |
0.52 |
0.68 |
3 |
B2 |
3443 |
3299 |
11.38 |
63.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4176.9 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 4002.3 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 B2PLYP=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.188 |
|
|
|
2 |
H |
0.094 |
|
|
|
3 |
H |
0.094 |
|
|
|
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 |
-1.846 |
1.846 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.790 |
0.000 |
0.000 |
y |
0.000 |
-5.567 |
0.000 |
z |
0.000 |
0.000 |
-7.196 |
|
Traceless |
| x | y | z |
x |
-0.408 |
0.000 |
0.000 |
y |
0.000 |
1.426 |
0.000 |
z |
0.000 |
0.000 |
-1.018 |
|
Polar |
3z2-r2 | -2.036 |
x2-y2 | -1.223 |
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 |
0.747 |
0.000 |
0.000 |
y |
0.000 |
1.455 |
0.000 |
z |
0.000 |
0.000 |
1.152 |
<r2> (average value of r
2) Å
2
<r2> |
6.024 |
(<r2>)1/2 |
2.454 |