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S1C2
Vibrational Frequencies calculated at CID/3-21G*
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CID/3-21G*
| | hartrees |
| Energy at 0K | -258.568841 |
| Energy at 298.15K | -258.573675 |
| HF Energy | -258.134761 |
| Nuclear repulsion energy | 123.710888 |
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 CID/3-21G*
| 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' |
3561 |
3314 |
40.87 |
|
|
|
| 2 |
A' |
1682 |
1565 |
53.08 |
|
|
|
| 3 |
A' |
1283 |
1193 |
156.11 |
|
|
|
| 4 |
A' |
955 |
889 |
25.77 |
|
|
|
| 5 |
A' |
737 |
686 |
188.06 |
|
|
|
| 6 |
A' |
673 |
626 |
64.44 |
|
|
|
| 7 |
A' |
566 |
526 |
159.74 |
|
|
|
| 8 |
A" |
3718 |
3459 |
53.26 |
|
|
|
| 9 |
A" |
1572 |
1462 |
125.52 |
|
|
|
| 10 |
A" |
1200 |
1117 |
113.72 |
|
|
|
| 11 |
A" |
529 |
492 |
5.02 |
|
|
|
| 12 |
A" |
388 |
361 |
28.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8431.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7845.1 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 CID/3-21G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.063 |
-1.277 |
0.000 |
| N2 |
0.008 |
0.145 |
0.000 |
| O3 |
0.008 |
0.699 |
1.135 |
| O4 |
0.008 |
0.699 |
-1.135 |
| H5 |
-0.315 |
-1.627 |
-0.872 |
| H6 |
-0.315 |
-1.627 |
0.872 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.4234 | 2.2796 | 2.2796 | 1.0120 | 1.0120 |
N2 | 1.4234 | | 1.2630 | 1.2630 | 2.0009 | 2.0009 | O3 | 2.2796 | 1.2630 | | 2.2703 | 3.0886 | 2.3626 | O4 | 2.2796 | 1.2630 | 2.2703 | | 2.3626 | 3.0886 | H5 | 1.0120 | 2.0009 | 3.0886 | 2.3626 | | 1.7432 | H6 | 1.0120 | 2.0009 | 2.3626 | 3.0886 | 1.7432 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
115.980 |
|
N1 |
N2 |
O4 |
115.980 |
| N2 |
N1 |
H5 |
109.320 |
|
N2 |
N1 |
H6 |
109.320 |
| O3 |
N2 |
O4 |
128.000 |
|
H5 |
N1 |
H6 |
118.912 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability