Vibrational Frequencies calculated at B3PW91/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 |
A1 |
3023 |
2907 |
128.56 |
|
|
|
2 |
A1 |
1737 |
1671 |
4.05 |
|
|
|
3 |
A1 |
1640 |
1577 |
34.30 |
|
|
|
4 |
B1 |
1014 |
975 |
95.05 |
|
|
|
5 |
B2 |
2970 |
2856 |
155.42 |
|
|
|
6 |
B2 |
1334 |
1283 |
4.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5859.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5634.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.043 |
|
|
|
2 |
N |
-0.295 |
|
|
|
3 |
H |
0.126 |
|
|
|
4 |
H |
0.126 |
|
|
|
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 |
-3.407 |
3.407 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.867 |
0.000 |
0.000 |
y |
0.000 |
-11.443 |
0.000 |
z |
0.000 |
0.000 |
-12.377 |
|
Traceless |
| x | y | z |
x |
0.043 |
0.000 |
0.000 |
y |
0.000 |
0.679 |
0.000 |
z |
0.000 |
0.000 |
-0.722 |
|
Polar |
3z2-r2 | -1.443 |
x2-y2 | -0.424 |
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 |
1.439 |
0.000 |
0.000 |
y |
0.000 |
2.314 |
0.000 |
z |
0.000 |
0.000 |
3.718 |
<r2> (average value of r
2) Å
2
<r2> |
16.479 |
(<r2>)1/2 |
4.059 |