Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
1960 |
1878 |
353.57 |
|
|
|
2 |
A' |
1814 |
1738 |
328.21 |
|
|
|
3 |
A' |
1425 |
1365 |
239.15 |
|
|
|
4 |
A' |
827 |
792 |
38.73 |
|
|
|
5 |
A' |
695 |
666 |
17.49 |
|
|
|
6 |
A' |
310 |
297 |
21.95 |
|
|
|
7 |
A' |
229 |
219 |
2.45 |
|
|
|
8 |
A" |
496 |
475 |
8.32 |
|
|
|
9 |
A" |
156 |
149 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3956.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3788.8 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.127 |
|
|
|
2 |
N |
0.531 |
|
|
|
3 |
O |
-0.005 |
|
|
|
4 |
O |
-0.313 |
|
|
|
5 |
O |
-0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.477 |
-1.910 |
0.000 |
1.968 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.537 |
0.842 |
0.000 |
y |
0.842 |
-26.844 |
0.000 |
z |
0.000 |
0.000 |
-23.752 |
|
Traceless |
| x | y | z |
x |
-3.239 |
0.842 |
0.000 |
y |
0.842 |
-0.700 |
0.000 |
z |
0.000 |
0.000 |
3.939 |
|
Polar |
3z2-r2 | 7.877 |
x2-y2 | -1.692 |
xy | 0.842 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.348 |
-0.145 |
0.000 |
y |
-0.145 |
6.536 |
0.000 |
z |
0.000 |
0.000 |
2.196 |
<r2> (average value of r
2) Å
2
<r2> |
92.836 |
(<r2>)1/2 |
9.635 |