Vibrational Frequencies calculated at B1B95/STO-3G
| 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' |
1812 |
1600 |
67.88 |
|
|
|
| 2 |
A' |
1747 |
1543 |
35.56 |
|
|
|
| 3 |
A' |
1325 |
1170 |
51.44 |
|
|
|
| 4 |
A' |
723 |
639 |
16.23 |
|
|
|
| 5 |
A' |
632 |
558 |
8.97 |
|
|
|
| 6 |
A' |
376 |
332 |
7.09 |
|
|
|
| 7 |
A' |
237 |
209 |
0.13 |
|
|
|
| 8 |
A" |
424 |
375 |
1.61 |
|
|
|
| 9 |
A" |
140 |
124 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3708.5 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3274.6 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.090 |
|
|
|
| 2 |
N |
0.093 |
|
|
|
| 3 |
O |
0.008 |
|
|
|
| 4 |
O |
-0.101 |
|
|
|
| 5 |
O |
-0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.184 |
-1.117 |
0.000 |
1.132 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.023 |
0.834 |
0.000 |
| y |
0.834 |
-24.382 |
0.000 |
| z |
0.000 |
0.000 |
-21.542 |
|
| Traceless |
| | x | y | z |
| x |
-3.061 |
0.834 |
0.000 |
| y |
0.834 |
-0.600 |
0.000 |
| z |
0.000 |
0.000 |
3.661 |
|
| Polar |
| 3z2-r2 | 7.322 |
| x2-y2 | -1.641 |
| xy | 0.834 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.660 |
-0.269 |
0.000 |
| y |
-0.269 |
4.585 |
0.000 |
| z |
0.000 |
0.000 |
0.702 |
<r2> (average value of r
2) Å
2
| <r2> |
96.640 |
| (<r2>)1/2 |
9.831 |