Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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' |
3476 |
3373 |
45.48 |
126.88 |
0.26 |
0.41 |
2 |
A' |
2268 |
2200 |
384.47 |
24.90 |
0.39 |
0.56 |
3 |
A' |
1297 |
1259 |
2.36 |
31.36 |
0.19 |
0.32 |
4 |
A' |
1189 |
1154 |
213.47 |
1.82 |
0.38 |
0.55 |
5 |
A' |
527 |
512 |
13.43 |
0.33 |
0.30 |
0.46 |
6 |
A" |
591 |
574 |
0.89 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4673.9 cm
-1
Scaled (by 0.9704) 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.145 |
|
|
|
2 |
N |
0.615 |
|
|
|
3 |
N |
-0.440 |
|
|
|
4 |
H |
-0.029 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.669 |
-0.633 |
0.000 |
1.785 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.840 |
-1.770 |
0.000 |
y |
-1.770 |
-19.852 |
0.000 |
z |
0.000 |
0.000 |
-17.429 |
|
Traceless |
| x | y | z |
x |
3.801 |
-1.770 |
0.000 |
y |
-1.770 |
-3.717 |
0.000 |
z |
0.000 |
0.000 |
-0.083 |
|
Polar |
3z2-r2 | -0.166 |
x2-y2 | 5.012 |
xy | -1.770 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.796 |
-0.870 |
0.000 |
y |
-0.870 |
6.135 |
0.000 |
z |
0.000 |
0.000 |
2.460 |
<r2> (average value of r
2) Å
2
<r2> |
33.959 |
(<r2>)1/2 |
5.827 |