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S1C2
Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1889 |
1858 |
0.00 |
|
|
|
| 2 |
Ag |
794 |
781 |
0.00 |
|
|
|
| 3 |
Ag |
282 |
277 |
0.00 |
|
|
|
| 4 |
Au |
46 |
45 |
0.02 |
|
|
|
| 5 |
Bu |
1793 |
1764 |
560.90 |
|
|
|
| 6 |
Bu |
225 |
221 |
2.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2513.7 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2473.5 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.
Geometric Data calculated at LSDA/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at LSDA/6-31G(2df,p)
| | hartrees |
| Energy at 0K | -258.468975 |
| Energy at 298.15K | -258.469809 |
| HF Energy | -258.468975 |
| Nuclear repulsion energy | 99.099808 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1889 |
1858 |
0.00 |
|
|
|
| 2 |
Ag |
794 |
781 |
0.00 |
|
|
|
| 3 |
Ag |
282 |
277 |
0.00 |
|
|
|
| 4 |
Au |
46 |
45 |
0.02 |
|
|
|
| 5 |
Bu |
1793 |
1764 |
560.90 |
|
|
|
| 6 |
Bu |
225 |
221 |
2.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2513.7 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2473.5 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.
Geometric Data calculated at LSDA/6-31G(2df,p)
Point Group is C2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
-0.415 |
0.828 |
0.000 |
| N2 |
0.415 |
-0.828 |
0.000 |
| O3 |
0.415 |
1.640 |
0.000 |
| O4 |
-0.415 |
-1.640 |
0.000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
| N1 | | 1.8515 | 1.1606 | 2.4676 |
N2 | 1.8515 | | 2.4676 | 1.1606 | O3 | 1.1606 | 2.4676 | | 3.3829 | O4 | 2.4676 | 1.1606 | 3.3829 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O4 |
107.799 |
|
N2 |
N1 |
O3 |
107.799 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.045 |
|
|
|
| 2 |
N |
0.045 |
|
|
|
| 3 |
O |
-0.045 |
|
|
|
| 4 |
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.288 |
0.055 |
0.000 |
| y |
0.055 |
-21.770 |
0.000 |
| z |
0.000 |
0.000 |
-18.871 |
|
| Traceless |
| | x | y | z |
| x |
-1.968 |
0.055 |
0.000 |
| y |
0.055 |
-1.190 |
0.000 |
| z |
0.000 |
0.000 |
3.158 |
|
| Polar |
| 3z2-r2 | 6.316 |
| x2-y2 | -0.519 |
| xy | 0.055 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
70.876 |
| (<r2>)1/2 |
8.419 |