Vibrational Frequencies calculated at LSDA/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' |
1926 |
1905 |
283.51 |
|
|
|
2 |
A' |
1815 |
1795 |
248.13 |
|
|
|
3 |
A' |
1405 |
1390 |
220.16 |
|
|
|
4 |
A' |
811 |
802 |
46.80 |
|
|
|
5 |
A' |
672 |
664 |
9.16 |
|
|
|
6 |
A' |
319 |
315 |
12.62 |
|
|
|
7 |
A' |
220 |
217 |
1.55 |
|
|
|
8 |
A" |
457 |
452 |
6.11 |
|
|
|
9 |
A" |
160 |
158 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3891.8 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 3848.9 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.086 |
|
|
|
2 |
N |
0.164 |
|
|
|
3 |
O |
0.045 |
|
|
|
4 |
O |
-0.145 |
|
|
|
5 |
O |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.407 |
-1.611 |
0.000 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.688 |
0.902 |
0.000 |
y |
0.902 |
-27.014 |
0.000 |
z |
0.000 |
0.000 |
-23.725 |
|
Traceless |
| x | y | z |
x |
-3.319 |
0.902 |
0.000 |
y |
0.902 |
-0.808 |
0.000 |
z |
0.000 |
0.000 |
4.126 |
|
Polar |
3z2-r2 | 8.253 |
x2-y2 | -1.674 |
xy | 0.902 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.076 |
-0.334 |
0.000 |
y |
-0.334 |
6.095 |
0.000 |
z |
0.000 |
0.000 |
1.565 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |