Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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 |
3638 |
3475 |
3.56 |
|
|
|
2 |
A |
3523 |
3365 |
1.49 |
|
|
|
3 |
A |
1710 |
1634 |
16.23 |
|
|
|
4 |
A |
1337 |
1278 |
2.19 |
|
|
|
5 |
A |
1159 |
1107 |
9.70 |
|
|
|
6 |
A |
807 |
771 |
116.52 |
|
|
|
7 |
A |
488 |
466 |
39.52 |
|
|
|
8 |
B |
3642 |
3479 |
7.02 |
|
|
|
9 |
B |
3518 |
3360 |
13.21 |
|
|
|
10 |
B |
1692 |
1616 |
21.65 |
|
|
|
11 |
B |
1305 |
1247 |
5.32 |
|
|
|
12 |
B |
950 |
907 |
179.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11883.8 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11352.6 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.606 |
|
|
|
2 |
N |
-0.606 |
|
|
|
3 |
H |
0.290 |
|
|
|
4 |
H |
0.290 |
|
|
|
5 |
H |
0.316 |
|
|
|
6 |
H |
0.316 |
|
|
|
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 |
2.114 |
2.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.739 |
2.817 |
0.000 |
y |
2.817 |
-13.083 |
0.000 |
z |
0.000 |
0.000 |
-13.354 |
|
Traceless |
| x | y | z |
x |
0.479 |
2.817 |
0.000 |
y |
2.817 |
-0.037 |
0.000 |
z |
0.000 |
0.000 |
-0.443 |
|
Polar |
3z2-r2 | -0.886 |
x2-y2 | 0.344 |
xy | 2.817 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.651 |
0.079 |
0.000 |
y |
0.079 |
3.126 |
0.000 |
z |
0.000 |
0.000 |
2.682 |
<r2> (average value of r
2) Å
2
<r2> |
23.239 |
(<r2>)1/2 |
4.821 |