Vibrational Frequencies calculated at LSDA/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 |
3575 |
3534 |
50.43 |
|
|
|
2 |
A |
1853 |
1831 |
377.83 |
|
|
|
3 |
A |
1373 |
1357 |
235.12 |
|
|
|
4 |
A |
1359 |
1343 |
43.63 |
|
|
|
5 |
A |
1008 |
997 |
69.63 |
|
|
|
6 |
A |
805 |
796 |
95.30 |
|
|
|
7 |
A |
726 |
718 |
9.03 |
|
|
|
8 |
A |
661 |
653 |
9.21 |
|
|
|
9 |
A |
431 |
426 |
13.71 |
|
|
|
10 |
A |
369 |
365 |
79.67 |
|
|
|
11 |
A |
296 |
293 |
13.41 |
|
|
|
12 |
A |
165 |
163 |
13.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6310.4 cm
-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 6237.2 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 LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.167 |
|
|
|
2 |
O |
-0.098 |
|
|
|
3 |
O |
-0.213 |
|
|
|
4 |
O |
-0.090 |
|
|
|
5 |
O |
-0.073 |
|
|
|
6 |
H |
0.308 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.320 |
0.648 |
1.637 |
2.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.788 |
-0.821 |
-3.529 |
y |
-0.821 |
-30.149 |
0.668 |
z |
-3.529 |
0.668 |
-25.070 |
|
Traceless |
| x | y | z |
x |
0.821 |
-0.821 |
-3.529 |
y |
-0.821 |
-4.220 |
0.668 |
z |
-3.529 |
0.668 |
3.399 |
|
Polar |
3z2-r2 | 6.797 |
x2-y2 | 3.361 |
xy | -0.821 |
xz | -3.529 |
yz | 0.668 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.283 |
-0.408 |
-0.155 |
y |
-0.408 |
4.525 |
0.067 |
z |
-0.155 |
0.067 |
2.387 |
<r2> (average value of r
2) Å
2
<r2> |
94.462 |
(<r2>)1/2 |
9.719 |