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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 energy233.722350
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**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.18867 0.12476 0.07510

See section I.F.4 to change rotational constant units
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
C11.51161.22362.38561.34252.37512.02412.04013.30852.4817
C21.51162.38561.22362.37511.34253.30852.48172.02412.0401
O31.22362.38563.47742.29122.66402.55223.17043.66522.2743
O42.38561.22363.47742.66402.29123.66522.27432.55223.1704
N51.34252.37512.29122.66403.54991.00161.00394.38163.8041
N62.37511.34252.66402.29123.54994.38163.80411.00161.0039
H72.02413.30852.55223.66521.00164.38161.74715.27284.4752
H82.04012.48173.17042.27431.00393.80411.74714.47524.2845
H93.30852.02413.66522.55224.38161.00165.27284.47521.7471
H102.48172.04012.27433.17043.80411.00394.47524.28451.7471

picture of Oxalamide state 1 conformation 1
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