Vibrational Frequencies calculated at B3LYPultrafine/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' |
3488 |
3371 |
42.58 |
119.66 |
0.33 |
0.49 |
2 |
A' |
2278 |
2202 |
363.59 |
19.39 |
0.38 |
0.55 |
3 |
A' |
1303 |
1260 |
3.03 |
23.01 |
0.30 |
0.46 |
4 |
A' |
1186 |
1147 |
217.81 |
2.78 |
0.24 |
0.39 |
5 |
A' |
550 |
532 |
14.90 |
0.57 |
0.45 |
0.62 |
6 |
A" |
620 |
600 |
0.01 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4712.7 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 4555.8 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.282 |
|
|
|
2 |
N |
0.207 |
|
|
|
3 |
N |
-0.105 |
|
|
|
4 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.683 |
-0.749 |
0.000 |
1.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.671 |
-1.951 |
0.000 |
y |
-1.951 |
-19.401 |
0.000 |
z |
0.000 |
0.000 |
-16.997 |
|
Traceless |
| x | y | z |
x |
3.529 |
-1.951 |
0.000 |
y |
-1.951 |
-3.567 |
0.000 |
z |
0.000 |
0.000 |
0.039 |
|
Polar |
3z2-r2 | 0.077 |
x2-y2 | 4.731 |
xy | -1.951 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.193 |
-0.722 |
0.000 |
y |
-0.722 |
5.572 |
0.000 |
z |
0.000 |
0.000 |
1.729 |
<r2> (average value of r
2) Å
2
<r2> |
33.358 |
(<r2>)1/2 |
5.776 |