Vibrational Frequencies calculated at B1B95/6-31+G**
| 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 |
1889 |
1807 |
0.57 |
|
|
|
| 2 |
A1 |
1054 |
1008 |
44.21 |
|
|
|
| 3 |
A1 |
450 |
430 |
2.86 |
|
|
|
| 4 |
A1 |
260 |
249 |
0.50 |
|
|
|
| 5 |
A2 |
240 |
230 |
0.00 |
|
|
|
| 6 |
B1 |
144 |
137 |
0.05 |
|
|
|
| 7 |
B2 |
1837 |
1757 |
525.53 |
|
|
|
| 8 |
B2 |
755 |
722 |
2.15 |
|
|
|
| 9 |
B2 |
456 |
437 |
1071.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3542.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 3388.5 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 B1B95/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
0.015 |
|
|
|
| 2 |
N |
-0.052 |
|
|
|
| 3 |
N |
-0.052 |
|
|
|
| 4 |
O |
0.045 |
|
|
|
| 5 |
O |
0.045 |
|
|
|
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 |
-0.499 |
0.499 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.743 |
0.000 |
0.000 |
| y |
0.000 |
-28.553 |
0.000 |
| z |
0.000 |
0.000 |
-28.401 |
|
| Traceless |
| | x | y | z |
| x |
3.734 |
0.000 |
0.000 |
| y |
0.000 |
-1.981 |
0.000 |
| z |
0.000 |
0.000 |
-1.753 |
|
| Polar |
| 3z2-r2 | -3.506 |
| x2-y2 | 3.810 |
| 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 |
2.532 |
0.000 |
0.000 |
| y |
0.000 |
8.185 |
0.000 |
| z |
0.000 |
0.000 |
3.384 |
<r2> (average value of r
2) Å
2
| <r2> |
113.056 |
| (<r2>)1/2 |
10.633 |