Vibrational Frequencies calculated at B3LYP/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 |
A' |
3489 |
3373 |
38.80 |
122.35 |
0.36 |
0.53 |
2 |
A' |
2278 |
2202 |
341.96 |
15.91 |
0.39 |
0.56 |
3 |
A' |
1300 |
1257 |
0.87 |
21.73 |
0.36 |
0.53 |
4 |
A' |
1180 |
1141 |
214.65 |
4.71 |
0.30 |
0.46 |
5 |
A' |
533 |
516 |
15.22 |
0.62 |
0.49 |
0.66 |
6 |
A" |
603 |
583 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4691.3 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4535.6 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.312 |
|
|
|
2 |
N |
0.225 |
|
|
|
3 |
N |
-0.147 |
|
|
|
4 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.814 |
-0.691 |
0.000 |
1.941 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.456 |
-1.903 |
0.000 |
y |
-1.903 |
-19.608 |
0.000 |
z |
0.000 |
0.000 |
-16.938 |
|
Traceless |
| x | y | z |
x |
3.817 |
-1.903 |
0.000 |
y |
-1.903 |
-3.911 |
0.000 |
z |
0.000 |
0.000 |
0.094 |
|
Polar |
3z2-r2 | 0.189 |
x2-y2 | 5.152 |
xy | -1.903 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.934 |
-0.862 |
0.000 |
y |
-0.862 |
5.342 |
0.000 |
z |
0.000 |
0.000 |
1.404 |
<r2> (average value of r
2) Å
2
<r2> |
33.466 |
(<r2>)1/2 |
5.785 |