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S1C2
Vibrational Frequencies calculated at MP2/6-311G**
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-311G**
| | hartrees |
| Energy at 0K | -260.478242 |
| Energy at 298.15K | -260.483305 |
| HF Energy | -259.708884 |
| Nuclear repulsion energy | 126.921321 |
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 MP2/6-311G**
| 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' |
3566 |
3389 |
31.32 |
|
|
|
| 2 |
A' |
1632 |
1551 |
72.28 |
|
|
|
| 3 |
A' |
1421 |
1350 |
198.92 |
|
|
|
| 4 |
A' |
1038 |
986 |
23.49 |
|
|
|
| 5 |
A' |
865 |
822 |
242.98 |
|
|
|
| 6 |
A' |
739 |
702 |
48.12 |
|
|
|
| 7 |
A' |
680 |
646 |
36.73 |
|
|
|
| 8 |
A" |
3698 |
3514 |
45.82 |
|
|
|
| 9 |
A" |
1841 |
1749 |
191.51 |
|
|
|
| 10 |
A" |
1287 |
1223 |
23.53 |
|
|
|
| 11 |
A" |
573 |
545 |
2.43 |
|
|
|
| 12 |
A" |
405 |
384 |
31.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8872.2 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8430.3 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 MP2/6-311G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.093 |
-1.253 |
0.000 |
| N2 |
0.001 |
0.146 |
0.000 |
| O3 |
0.001 |
0.684 |
1.096 |
| O4 |
0.001 |
0.684 |
-1.096 |
| H5 |
-0.337 |
-1.599 |
-0.849 |
| H6 |
-0.337 |
-1.599 |
0.849 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.4026 | 2.2277 | 2.2277 | 1.0129 | 1.0129 |
N2 | 1.4026 | | 1.2210 | 1.2210 | 1.9700 | 1.9700 | O3 | 2.2277 | 1.2210 | | 2.1925 | 3.0183 | 2.3207 | O4 | 2.2277 | 1.2210 | 2.1925 | | 2.3207 | 3.0183 | H5 | 1.0129 | 1.9700 | 3.0183 | 2.3207 | | 1.6988 | H6 | 1.0129 | 1.9700 | 2.3207 | 3.0183 | 1.6988 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.060 |
|
N1 |
N2 |
O4 |
116.060 |
| N2 |
N1 |
H5 |
108.206 |
|
N2 |
N1 |
H6 |
108.206 |
| O3 |
N2 |
O4 |
127.758 |
|
H5 |
N1 |
H6 |
113.978 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability