Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A1 |
1792 |
1771 |
0.08 |
|
|
|
| 2 |
A1 |
959 |
948 |
42.24 |
|
|
|
| 3 |
A1 |
367 |
363 |
3.08 |
|
|
|
| 4 |
A1 |
209 |
207 |
0.04 |
|
|
|
| 5 |
A2 |
225 |
222 |
0.00 |
|
|
|
| 6 |
B1 |
127 |
126 |
0.06 |
|
|
|
| 7 |
B2 |
1739 |
1720 |
658.65 |
|
|
|
| 8 |
B2 |
676 |
669 |
13.40 |
|
|
|
| 9 |
B2 |
345 |
341 |
891.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3219.9 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3183.2 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 PBEPBEultrafine/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.180 |
|
|
|
| 2 |
N |
0.062 |
|
|
|
| 3 |
N |
0.062 |
|
|
|
| 4 |
O |
0.028 |
|
|
|
| 5 |
O |
0.028 |
|
|
|
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 |
-0.523 |
0.523 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.787 |
0.000 |
0.000 |
| y |
0.000 |
-27.323 |
0.000 |
| z |
0.000 |
0.000 |
-28.378 |
|
| Traceless |
| | x | y | z |
| x |
3.064 |
0.000 |
0.000 |
| y |
0.000 |
-0.741 |
0.000 |
| z |
0.000 |
0.000 |
-2.323 |
|
| Polar |
| 3z2-r2 | -4.645 |
| x2-y2 | 2.537 |
| 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 |
2.287 |
0.000 |
0.000 |
| y |
0.000 |
9.156 |
0.000 |
| z |
0.000 |
0.000 |
3.206 |
<r2> (average value of r
2) Å
2
| <r2> |
120.072 |
| (<r2>)1/2 |
10.958 |