Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
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' |
3512 |
3389 |
51.85 |
118.61 |
0.26 |
0.41 |
2 |
A' |
2301 |
2221 |
407.79 |
24.44 |
0.37 |
0.54 |
3 |
A' |
1313 |
1267 |
0.74 |
30.68 |
0.16 |
0.27 |
4 |
A' |
1190 |
1149 |
220.03 |
1.73 |
0.71 |
0.83 |
5 |
A' |
555 |
536 |
14.94 |
0.46 |
0.26 |
0.41 |
6 |
A" |
625 |
603 |
0.25 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4747.5 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4581.8 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.691 |
|
|
|
2 |
N |
1.149 |
|
|
|
3 |
N |
-0.650 |
|
|
|
4 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.633 |
-0.745 |
0.000 |
1.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.795 |
-2.003 |
0.000 |
y |
-2.003 |
-19.403 |
0.000 |
z |
0.000 |
0.000 |
-17.199 |
|
Traceless |
| x | y | z |
x |
3.507 |
-2.003 |
0.000 |
y |
-2.003 |
-3.406 |
0.000 |
z |
0.000 |
0.000 |
-0.100 |
|
Polar |
3z2-r2 | -0.200 |
x2-y2 | 4.609 |
xy | -2.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.723 |
-0.654 |
0.000 |
y |
-0.654 |
6.028 |
0.000 |
z |
0.000 |
0.000 |
2.492 |
<r2> (average value of r
2) Å
2
<r2> |
33.326 |
(<r2>)1/2 |
5.773 |