All results from a given calculation for C2H4N2O2 (Oxalamide)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -337.694959 |
| Energy at 298.15K | |
| HF Energy | -336.739358 |
| Nuclear repulsion energy | 233.722350 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.054 |
0.754 |
0.000 |
| C2 |
0.054 |
-0.754 |
0.000 |
| O3 |
-1.145 |
1.308 |
0.000 |
| O4 |
1.145 |
-1.308 |
0.000 |
| N5 |
1.145 |
1.356 |
0.000 |
| N6 |
-1.145 |
-1.356 |
0.000 |
| H7 |
1.181 |
2.357 |
0.000 |
| H8 |
1.985 |
0.806 |
0.000 |
| H9 |
-1.181 |
-2.357 |
0.000 |
| H10 |
-1.985 |
-0.806 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 | | 1.5116 | 1.2236 | 2.3856 | 1.3425 | 2.3751 | 2.0241 | 2.0401 | 3.3085 | 2.4817 |
C2 | 1.5116 | | 2.3856 | 1.2236 | 2.3751 | 1.3425 | 3.3085 | 2.4817 | 2.0241 | 2.0401 | O3 | 1.2236 | 2.3856 | | 3.4774 | 2.2912 | 2.6640 | 2.5522 | 3.1704 | 3.6652 | 2.2743 | O4 | 2.3856 | 1.2236 | 3.4774 | | 2.6640 | 2.2912 | 3.6652 | 2.2743 | 2.5522 | 3.1704 | N5 | 1.3425 | 2.3751 | 2.2912 | 2.6640 | | 3.5499 | 1.0016 | 1.0039 | 4.3816 | 3.8041 | N6 | 2.3751 | 1.3425 | 2.6640 | 2.2912 | 3.5499 | | 4.3816 | 3.8041 | 1.0016 | 1.0039 | H7 | 2.0241 | 3.3085 | 2.5522 | 3.6652 | 1.0016 | 4.3816 | | 1.7471 | 5.2728 | 4.4752 | H8 | 2.0401 | 2.4817 | 3.1704 | 2.2743 | 1.0039 | 3.8041 | 1.7471 | | 4.4752 | 4.2845 | H9 | 3.3085 | 2.0241 | 3.6652 | 2.5522 | 4.3816 | 1.0016 | 5.2728 | 4.4752 | | 1.7471 | H10 | 2.4817 | 2.0401 | 2.2743 | 3.1704 | 3.8041 | 1.0039 | 4.4752 | 4.2845 | 1.7471 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O4 |
121.070 |
|
C1 |
C2 |
N6 |
112.515 |
| C1 |
N5 |
H7 |
118.707 |
|
C1 |
N5 |
H8 |
120.109 |
| C2 |
C1 |
O3 |
121.070 |
|
C2 |
C1 |
N5 |
112.515 |
| C2 |
N6 |
H9 |
118.707 |
|
C2 |
N6 |
H10 |
120.109 |
| O3 |
C1 |
N5 |
126.416 |
|
O4 |
C2 |
N6 |
126.416 |
| H7 |
N5 |
H8 |
121.184 |
|
H9 |
N6 |
H10 |
121.184 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability