Vibrational Frequencies calculated at B97D3/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' |
2664 |
2664 |
197.42 |
63.88 |
0.31 |
0.47 |
| 2 |
A' |
1550 |
1550 |
17.04 |
11.83 |
0.58 |
0.74 |
| 3 |
A' |
1511 |
1511 |
3.07 |
5.31 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2862.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.1 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 B97D3/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.107 |
|
|
|
| 2 |
N |
-0.058 |
|
|
|
| 3 |
O |
-0.049 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.102 |
0.178 |
0.000 |
1.116 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.790 |
-1.024 |
0.000 |
| y |
-1.024 |
-10.902 |
0.000 |
| z |
0.000 |
0.000 |
-9.300 |
|
| Traceless |
| | x | y | z |
| x |
0.311 |
-1.024 |
0.000 |
| y |
-1.024 |
-1.357 |
0.000 |
| z |
0.000 |
0.000 |
1.046 |
|
| Polar |
| 3z2-r2 | 2.091 |
| x2-y2 | 1.112 |
| xy | -1.024 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.824 |
-0.421 |
0.000 |
| y |
-0.421 |
1.309 |
0.000 |
| z |
0.000 |
0.000 |
0.380 |
<r2> (average value of r
2) Å
2
| <r2> |
14.630 |
| (<r2>)1/2 |
3.825 |