Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3455 |
3431 |
0.05 |
|
|
|
2 |
A |
3355 |
3332 |
6.94 |
|
|
|
3 |
A |
1634 |
1623 |
9.45 |
|
|
|
4 |
A |
1299 |
1290 |
3.35 |
|
|
|
5 |
A |
1096 |
1089 |
13.76 |
|
|
|
6 |
A |
775 |
770 |
53.62 |
|
|
|
7 |
A |
419 |
416 |
34.78 |
|
|
|
8 |
B |
3463 |
3439 |
0.07 |
|
|
|
9 |
B |
3341 |
3318 |
23.23 |
|
|
|
10 |
B |
1622 |
1611 |
11.59 |
|
|
|
11 |
B |
1264 |
1256 |
4.10 |
|
|
|
12 |
B |
989 |
982 |
127.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11356.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11277.8 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 PBEPBEultrafine/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 |
1.934 |
1.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.326 |
2.507 |
0.000 |
y |
2.507 |
-13.062 |
0.000 |
z |
0.000 |
0.000 |
-13.069 |
|
Traceless |
| x | y | z |
x |
0.739 |
2.507 |
0.000 |
y |
2.507 |
-0.364 |
0.000 |
z |
0.000 |
0.000 |
-0.375 |
|
Polar |
3z2-r2 | -0.750 |
x2-y2 | 0.735 |
xy | 2.507 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.673 |
0.244 |
0.000 |
y |
0.244 |
3.381 |
0.000 |
z |
0.000 |
0.000 |
2.651 |
<r2> (average value of r
2) Å
2
<r2> |
23.380 |
(<r2>)1/2 |
4.835 |