Vibrational Frequencies calculated at PBEPBE/cc-pVTZ
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 |
3452 |
3428 |
0.05 |
|
|
|
2 |
A |
3352 |
3328 |
7.15 |
|
|
|
3 |
A |
1636 |
1625 |
9.39 |
|
|
|
4 |
A |
1302 |
1293 |
3.22 |
|
|
|
5 |
A |
1098 |
1091 |
13.59 |
|
|
|
6 |
A |
778 |
773 |
54.06 |
|
|
|
7 |
A |
425 |
422 |
34.86 |
|
|
|
8 |
B |
3460 |
3436 |
0.05 |
|
|
|
9 |
B |
3337 |
3314 |
23.93 |
|
|
|
10 |
B |
1624 |
1613 |
11.45 |
|
|
|
11 |
B |
1265 |
1257 |
4.10 |
|
|
|
12 |
B |
991 |
984 |
127.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11359.5 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11281.1 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.275 |
|
|
|
2 |
N |
-0.275 |
|
|
|
3 |
H |
0.128 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.147 |
|
|
|
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 |
1.936 |
1.936 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.319 |
2.502 |
0.000 |
y |
2.502 |
-13.056 |
0.000 |
z |
0.000 |
0.000 |
-13.082 |
|
Traceless |
| x | y | z |
x |
0.749 |
2.502 |
0.000 |
y |
2.502 |
-0.355 |
0.000 |
z |
0.000 |
0.000 |
-0.394 |
|
Polar |
3z2-r2 | -0.788 |
x2-y2 | 0.736 |
xy | 2.502 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.674 |
0.243 |
0.000 |
y |
0.243 |
3.383 |
0.000 |
z |
0.000 |
0.000 |
2.651 |
<r2> (average value of r
2) Å
2
<r2> |
23.368 |
(<r2>)1/2 |
4.834 |