Vibrational Frequencies calculated at BLYP/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 |
3419 |
3406 |
1.56 |
|
|
|
2 |
A |
3316 |
3303 |
10.64 |
|
|
|
3 |
A |
1648 |
1642 |
11.62 |
|
|
|
4 |
A |
1298 |
1293 |
4.06 |
|
|
|
5 |
A |
1078 |
1074 |
19.10 |
|
|
|
6 |
A |
768 |
765 |
56.15 |
|
|
|
7 |
A |
407 |
405 |
36.52 |
|
|
|
8 |
B |
3428 |
3414 |
0.83 |
|
|
|
9 |
B |
3298 |
3285 |
32.22 |
|
|
|
10 |
B |
1632 |
1626 |
14.67 |
|
|
|
11 |
B |
1265 |
1260 |
4.89 |
|
|
|
12 |
B |
1001 |
997 |
127.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11279.2 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 11235.2 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.391 |
|
|
|
2 |
N |
-0.391 |
|
|
|
3 |
H |
0.185 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.207 |
|
|
|
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 |
2.067 |
2.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.324 |
2.649 |
0.000 |
y |
2.649 |
-13.013 |
0.000 |
z |
0.000 |
0.000 |
-13.033 |
|
Traceless |
| x | y | z |
x |
0.699 |
2.649 |
0.000 |
y |
2.649 |
-0.335 |
0.000 |
z |
0.000 |
0.000 |
-0.364 |
|
Polar |
3z2-r2 | -0.729 |
x2-y2 | 0.690 |
xy | 2.649 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.397 |
0.283 |
0.000 |
y |
0.283 |
3.065 |
0.000 |
z |
0.000 |
0.000 |
2.363 |
<r2> (average value of r
2) Å
2
<r2> |
23.620 |
(<r2>)1/2 |
4.860 |