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All results from a given calculation for CH3CONH2 (Acetamide)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-208.628815
Energy at 298.15K 
HF Energy-207.994237
Nuclear repulsion energy121.228489
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.35647 0.30948 0.17113

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.374 -0.292 0.001
C2 -0.075 0.148 -0.009
N3 -0.991 -0.877 0.052
O4 -0.421 1.330 -0.006
H5 2.006 0.590 -0.018
H6 1.586 -0.874 0.898
H7 1.593 -0.913 -0.868
H8 -1.957 -0.627 -0.097
H9 -0.718 -1.816 -0.183

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51392.43632.41921.08521.08961.09033.34872.5948
C21.51391.37581.23172.12722.15002.15562.03722.0743
N32.43631.37582.27973.33712.71192.74301.00861.0061
O42.41921.23172.27972.53773.11473.13572.48923.1652
H51.08522.12723.33712.53771.77681.77514.14613.6382
H61.08962.15002.71193.11471.77681.76573.68772.7136
H71.09032.15562.74303.13571.77511.76573.64382.5742
H83.34872.03721.00862.48924.14613.68773.64381.7191
H92.59482.07431.00613.16523.63822.71362.57421.7191

picture of Acetamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 114.854 C1 C2 O4 123.235
C2 C1 H5 108.737 C2 C1 H6 110.281
C2 C1 H7 110.683 C2 N3 H8 116.546
C2 N3 H9 120.322 N3 C2 O4 121.826
H5 C1 H6 109.571 H5 C1 H7 109.366
H6 C1 H7 108.188 H8 N3 H9 117.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability