Vibrational Frequencies calculated at B2PLYP/TZVP
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' |
3515 |
3355 |
48.44 |
131.01 |
0.32 |
0.49 |
2 |
A' |
2220 |
2119 |
337.18 |
11.44 |
0.40 |
0.57 |
3 |
A' |
1274 |
1215 |
4.66 |
30.00 |
0.32 |
0.49 |
4 |
A' |
1162 |
1109 |
221.37 |
4.51 |
0.27 |
0.42 |
5 |
A' |
529 |
505 |
17.70 |
0.28 |
0.19 |
0.31 |
6 |
A" |
570 |
544 |
1.15 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4634.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 4423.5 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.415 |
|
|
|
2 |
N |
0.423 |
|
|
|
3 |
N |
-0.231 |
|
|
|
4 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.921 |
-0.521 |
0.000 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.420 |
-1.464 |
-0.000 |
y |
-1.464 |
-20.295 |
0.001 |
z |
-0.000 |
0.001 |
-17.260 |
|
Traceless |
| x | y | z |
x |
4.358 |
-1.464 |
-0.000 |
y |
-1.464 |
-4.455 |
0.001 |
z |
-0.000 |
0.001 |
0.097 |
|
Polar |
3z2-r2 | 0.195 |
x2-y2 | 5.875 |
xy | -1.464 |
xz | -0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.345 |
-1.194 |
0.000 |
y |
-1.194 |
5.729 |
-0.000 |
z |
0.000 |
-0.000 |
1.739 |
<r2> (average value of r
2) Å
2
<r2> |
33.798 |
(<r2>)1/2 |
5.814 |