Vibrational Frequencies calculated at B1B95/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 |
A' |
1971 |
1886 |
404.61 |
|
|
|
| 2 |
A' |
1796 |
1719 |
396.95 |
|
|
|
| 3 |
A' |
1425 |
1364 |
267.37 |
|
|
|
| 4 |
A' |
839 |
803 |
38.89 |
|
|
|
| 5 |
A' |
701 |
671 |
24.36 |
|
|
|
| 6 |
A' |
302 |
289 |
30.14 |
|
|
|
| 7 |
A' |
216 |
207 |
0.25 |
|
|
|
| 8 |
A" |
495 |
474 |
9.19 |
|
|
|
| 9 |
A" |
149 |
143 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3947.1 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 3777.8 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-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.121 |
|
|
|
| 2 |
N |
0.272 |
|
|
|
| 3 |
O |
0.040 |
|
|
|
| 4 |
O |
-0.217 |
|
|
|
| 5 |
O |
-0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.537 |
-2.094 |
0.000 |
2.162 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.197 |
0.945 |
0.000 |
| y |
0.945 |
-27.362 |
0.000 |
| z |
0.000 |
0.000 |
-23.939 |
|
| Traceless |
| | x | y | z |
| x |
-3.547 |
0.945 |
0.000 |
| y |
0.945 |
-0.794 |
0.000 |
| z |
0.000 |
0.000 |
4.341 |
|
| Polar |
| 3z2-r2 | 8.681 |
| x2-y2 | -1.835 |
| xy | 0.945 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.572 |
-0.216 |
0.000 |
| y |
-0.216 |
6.755 |
0.000 |
| z |
0.000 |
0.000 |
2.068 |
<r2> (average value of r
2) Å
2
| <r2> |
93.034 |
| (<r2>)1/2 |
9.645 |