Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3360 |
3360 |
62.58 |
44.74 |
0.21 |
0.34 |
2 |
A1 |
1833 |
1833 |
0.11 |
12.90 |
0.74 |
0.85 |
3 |
B2 |
3544 |
3544 |
44.95 |
24.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4368.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4368.7 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.247 |
|
|
|
2 |
H |
0.124 |
|
|
|
3 |
H |
0.124 |
|
|
|
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 |
-1.707 |
1.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.187 |
0.000 |
0.000 |
y |
0.000 |
-5.472 |
0.000 |
z |
0.000 |
0.000 |
-6.415 |
|
Traceless |
| x | y | z |
x |
-0.243 |
0.000 |
0.000 |
y |
0.000 |
0.828 |
0.000 |
z |
0.000 |
0.000 |
-0.585 |
|
Polar |
3z2-r2 | -1.171 |
x2-y2 | -0.714 |
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 |
0.363 |
0.000 |
0.000 |
y |
0.000 |
0.929 |
0.000 |
z |
0.000 |
0.000 |
0.528 |
<r2> (average value of r
2) Å
2
<r2> |
5.896 |
(<r2>)1/2 |
2.428 |