Vibrational Frequencies calculated at mPW1PW91/6-311G*
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 |
3081 |
2940 |
119.01 |
339.93 |
0.16 |
0.27 |
2 |
A1 |
1812 |
1729 |
3.85 |
29.47 |
0.24 |
0.38 |
3 |
A1 |
1665 |
1589 |
31.49 |
19.53 |
0.47 |
0.64 |
4 |
B1 |
1031 |
984 |
115.51 |
3.75 |
0.75 |
0.86 |
5 |
B2 |
3032 |
2894 |
179.40 |
410.08 |
0.75 |
0.86 |
6 |
B2 |
1371 |
1308 |
7.90 |
16.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5995.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5721.8 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.380 |
|
|
|
2 |
N |
-0.222 |
|
|
|
3 |
H |
0.301 |
|
|
|
4 |
H |
0.301 |
|
|
|
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 |
-3.390 |
3.390 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.884 |
0.000 |
0.000 |
y |
0.000 |
-11.360 |
0.000 |
z |
0.000 |
0.000 |
-12.162 |
|
Traceless |
| x | y | z |
x |
-0.123 |
0.000 |
0.000 |
y |
0.000 |
0.663 |
0.000 |
z |
0.000 |
0.000 |
-0.540 |
|
Polar |
3z2-r2 | -1.080 |
x2-y2 | -0.524 |
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 |
1.082 |
0.000 |
0.000 |
y |
0.000 |
2.023 |
0.000 |
z |
0.000 |
0.000 |
3.448 |
<r2> (average value of r
2) Å
2
<r2> |
16.432 |
(<r2>)1/2 |
4.054 |