Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
694 |
663 |
0.00 |
|
|
|
2 |
A1' |
600 |
572 |
0.00 |
|
|
|
3 |
A2' |
798 |
762 |
0.00 |
|
|
|
4 |
A2" |
415 |
397 |
12.55 |
|
|
|
5 |
E' |
1177 |
1123 |
412.48 |
|
|
|
5 |
E' |
1177 |
1123 |
412.47 |
|
|
|
6 |
E' |
719 |
687 |
31.87 |
|
|
|
6 |
E' |
719 |
687 |
31.87 |
|
|
|
7 |
E' |
371 |
354 |
31.58 |
|
|
|
7 |
E' |
371 |
354 |
31.58 |
|
|
|
8 |
E" |
71 |
68 |
0.00 |
|
|
|
8 |
E" |
71 |
68 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3591.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3428.6 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.617 |
|
|
|
2 |
N |
-0.617 |
|
|
|
3 |
N |
-0.617 |
|
|
|
4 |
P |
0.617 |
|
|
|
5 |
P |
0.617 |
|
|
|
6 |
P |
0.617 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.082 |
0.000 |
0.000 |
y |
0.000 |
-58.082 |
0.000 |
z |
0.000 |
0.000 |
-49.652 |
|
Traceless |
| x | y | z |
x |
-4.215 |
0.000 |
0.000 |
y |
0.000 |
-4.215 |
0.000 |
z |
0.000 |
0.000 |
8.431 |
|
Polar |
3z2-r2 | 16.862 |
x2-y2 | 0.000 |
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 |
12.469 |
0.000 |
0.000 |
y |
0.000 |
12.468 |
0.000 |
z |
0.000 |
0.000 |
6.916 |
<r2> (average value of r
2) Å
2
<r2> |
215.565 |
(<r2>)1/2 |
14.682 |