Vibrational Frequencies calculated at mPW1PW91/Def2TZVPP
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' |
3541 |
3541 |
51.85 |
116.68 |
0.29 |
0.45 |
2 |
A' |
2329 |
2329 |
412.10 |
23.70 |
0.36 |
0.53 |
3 |
A' |
1328 |
1328 |
1.32 |
24.95 |
0.24 |
0.39 |
4 |
A' |
1202 |
1202 |
223.17 |
2.71 |
0.56 |
0.72 |
5 |
A' |
563 |
563 |
16.48 |
0.47 |
0.45 |
0.62 |
6 |
A" |
637 |
637 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4799.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4799.7 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 mPW1PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.345 |
|
|
|
2 |
N |
0.351 |
|
|
|
3 |
N |
-0.192 |
|
|
|
4 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.676 |
-0.757 |
0.000 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.750 |
-2.133 |
0.000 |
y |
-2.133 |
-19.306 |
0.000 |
z |
0.000 |
0.000 |
-17.042 |
|
Traceless |
| x | y | z |
x |
3.424 |
-2.133 |
0.000 |
y |
-2.133 |
-3.410 |
0.000 |
z |
0.000 |
0.000 |
-0.014 |
|
Polar |
3z2-r2 | -0.028 |
x2-y2 | 4.556 |
xy | -2.133 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.260 |
-0.608 |
0.000 |
y |
-0.608 |
5.767 |
0.000 |
z |
0.000 |
0.000 |
1.954 |
<r2> (average value of r
2) Å
2
<r2> |
33.150 |
(<r2>)1/2 |
5.758 |