Vibrational Frequencies calculated at B1B95/CEP-31G*
| 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' |
1952 |
1869 |
349.85 |
|
|
|
| 2 |
A' |
1815 |
1737 |
362.01 |
|
|
|
| 3 |
A' |
1427 |
1365 |
218.16 |
|
|
|
| 4 |
A' |
813 |
778 |
31.28 |
|
|
|
| 5 |
A' |
686 |
657 |
25.56 |
|
|
|
| 6 |
A' |
303 |
290 |
23.30 |
|
|
|
| 7 |
A' |
229 |
219 |
0.22 |
|
|
|
| 8 |
A" |
485 |
464 |
7.78 |
|
|
|
| 9 |
A" |
133 |
128 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3921.3 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 3753.5 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 B1B95/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.041 |
|
|
|
| 2 |
N |
-0.089 |
|
|
|
| 3 |
O |
0.130 |
|
|
|
| 4 |
O |
-0.041 |
|
|
|
| 5 |
O |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.501 |
-1.992 |
0.000 |
2.054 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.295 |
0.863 |
0.000 |
| y |
0.863 |
-27.522 |
0.000 |
| z |
0.000 |
0.000 |
-23.893 |
|
| Traceless |
| | x | y | z |
| x |
-3.587 |
0.863 |
0.000 |
| y |
0.863 |
-0.928 |
0.000 |
| z |
0.000 |
0.000 |
4.515 |
|
| Polar |
| 3z2-r2 | 9.030 |
| x2-y2 | -1.772 |
| xy | 0.863 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.675 |
-0.356 |
0.000 |
| y |
-0.356 |
6.577 |
0.000 |
| z |
0.000 |
0.000 |
1.790 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |