Vibrational Frequencies calculated at B1B95/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 |
A1 |
1909 |
1835 |
0.77 |
|
|
|
| 2 |
A1 |
1055 |
1014 |
44.96 |
|
|
|
| 3 |
A1 |
446 |
429 |
2.18 |
|
|
|
| 4 |
A1 |
255 |
245 |
0.33 |
|
|
|
| 5 |
A2 |
243 |
233 |
0.00 |
|
|
|
| 6 |
B1 |
141 |
135 |
0.03 |
|
|
|
| 7 |
B2 |
1850 |
1778 |
500.90 |
|
|
|
| 8 |
B2 |
753 |
724 |
0.02 |
|
|
|
| 9 |
B2 |
462 |
444 |
972.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3556.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3418.8 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 B1B95/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.232 |
|
|
|
| 2 |
N |
0.204 |
|
|
|
| 3 |
N |
0.204 |
|
|
|
| 4 |
O |
-0.087 |
|
|
|
| 5 |
O |
-0.087 |
|
|
|
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 |
-0.513 |
0.513 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.912 |
0.000 |
0.000 |
| y |
0.000 |
-27.861 |
0.000 |
| z |
0.000 |
0.000 |
-27.368 |
|
| Traceless |
| | x | y | z |
| x |
3.702 |
0.000 |
0.000 |
| y |
0.000 |
-2.221 |
0.000 |
| z |
0.000 |
0.000 |
-1.481 |
|
| Polar |
| 3z2-r2 | -2.963 |
| x2-y2 | 3.949 |
| 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 |
1.593 |
0.000 |
0.000 |
| y |
0.000 |
7.297 |
0.000 |
| z |
0.000 |
0.000 |
2.376 |
<r2> (average value of r
2) Å
2
| <r2> |
112.552 |
| (<r2>)1/2 |
10.609 |