Vibrational Frequencies calculated at mPW1PW91/6-31G*
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 |
3217 |
3051 |
51.68 |
|
|
|
2 |
A1 |
1722 |
1633 |
9.24 |
|
|
|
3 |
A1 |
1403 |
1330 |
4.25 |
|
|
|
4 |
A2 |
1300 |
1232 |
0.00 |
|
|
|
5 |
B2 |
3115 |
2954 |
123.51 |
|
|
|
6 |
B2 |
1593 |
1510 |
61.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6174.4 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 5855.2 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.298 |
|
|
|
2 |
N |
-0.298 |
|
|
|
3 |
H |
0.298 |
|
|
|
4 |
H |
0.298 |
|
|
|
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 |
3.021 |
3.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.891 |
0.000 |
0.000 |
y |
0.000 |
-12.300 |
0.000 |
z |
0.000 |
0.000 |
-11.498 |
|
Traceless |
| x | y | z |
x |
0.008 |
0.000 |
0.000 |
y |
0.000 |
-0.605 |
0.000 |
z |
0.000 |
0.000 |
0.597 |
|
Polar |
3z2-r2 | 1.195 |
x2-y2 | 0.409 |
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 |
1.009 |
0.000 |
0.000 |
y |
0.000 |
3.011 |
0.000 |
z |
0.000 |
0.000 |
2.020 |
<r2> (average value of r
2) Å
2
<r2> |
16.473 |
(<r2>)1/2 |
4.059 |