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S1C2
Vibrational Frequencies calculated at MP2/6-31G*
Geometric Data calculated at MP2/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-31G*
| | hartrees |
| Energy at 0K | -260.339881 |
| Energy at 298.15K | -260.344910 |
| HF Energy | -259.630450 |
| Nuclear repulsion energy | 126.091753 |
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 MP2/6-31G*
| 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' |
3543 |
3341 |
35.09 |
|
|
|
| 2 |
A' |
1657 |
1563 |
72.64 |
|
|
|
| 3 |
A' |
1431 |
1350 |
185.64 |
|
|
|
| 4 |
A' |
1038 |
979 |
25.75 |
|
|
|
| 5 |
A' |
852 |
803 |
276.58 |
|
|
|
| 6 |
A' |
734 |
692 |
56.14 |
|
|
|
| 7 |
A' |
666 |
628 |
27.29 |
|
|
|
| 8 |
A" |
3682 |
3472 |
50.41 |
|
|
|
| 9 |
A" |
1846 |
1741 |
165.60 |
|
|
|
| 10 |
A" |
1297 |
1223 |
21.69 |
|
|
|
| 11 |
A" |
567 |
535 |
2.78 |
|
|
|
| 12 |
A" |
407 |
384 |
37.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8860.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8355.1 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 MP2/6-31G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.092 |
-1.255 |
0.000 |
| N2 |
0.002 |
0.143 |
0.000 |
| O3 |
0.002 |
0.687 |
1.108 |
| O4 |
0.002 |
0.687 |
-1.108 |
| H5 |
-0.339 |
-1.601 |
-0.854 |
| H6 |
-0.339 |
-1.601 |
0.854 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.4006 | 2.2374 | 2.2374 | 1.0172 | 1.0172 |
N2 | 1.4006 | | 1.2342 | 1.2342 | 1.9711 | 1.9711 | O3 | 2.2374 | 1.2342 | | 2.2156 | 3.0329 | 2.3266 | O4 | 2.2374 | 1.2342 | 2.2156 | | 2.3266 | 3.0329 | H5 | 1.0172 | 1.9711 | 3.0329 | 2.3266 | | 1.7085 | H6 | 1.0172 | 1.9711 | 2.3266 | 3.0329 | 1.7085 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.099 |
|
N1 |
N2 |
O4 |
116.099 |
| N2 |
N1 |
H5 |
108.173 |
|
N2 |
N1 |
H6 |
108.173 |
| O3 |
N2 |
O4 |
127.686 |
|
H5 |
N1 |
H6 |
114.228 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability