Vibrational Frequencies calculated at B3PW91/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3036 |
3036 |
131.07 |
393.02 |
0.12 |
0.22 |
2 |
A1 |
1739 |
1739 |
4.65 |
31.31 |
0.20 |
0.33 |
3 |
A1 |
1641 |
1641 |
34.50 |
17.43 |
0.51 |
0.68 |
4 |
B1 |
1016 |
1016 |
100.22 |
3.19 |
0.75 |
0.86 |
5 |
B2 |
2992 |
2992 |
146.44 |
522.13 |
0.75 |
0.86 |
6 |
B2 |
1335 |
1335 |
6.61 |
15.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5879.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5879.2 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 B3PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.004 |
|
|
|
2 |
N |
-0.332 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.164 |
|
|
|
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 |
-3.470 |
3.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.986 |
0.000 |
0.000 |
y |
0.000 |
-11.591 |
0.000 |
z |
0.000 |
0.000 |
-12.525 |
|
Traceless |
| x | y | z |
x |
0.072 |
0.000 |
0.000 |
y |
0.000 |
0.664 |
0.000 |
z |
0.000 |
0.000 |
-0.736 |
|
Polar |
3z2-r2 | -1.472 |
x2-y2 | -0.395 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.535 |
0.000 |
0.000 |
y |
0.000 |
2.554 |
0.000 |
z |
0.000 |
0.000 |
3.895 |
<r2> (average value of r
2) Å
2
<r2> |
16.560 |
(<r2>)1/2 |
4.069 |