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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.033575
HF Energy0.033575
Nuclear repulsion energy27.159321
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
7.04894 1.13570 0.97811

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.594 0.000
N2 0.050 -0.682 0.000
H3 -0.828 1.241 0.000
H4 1.011 1.104 0.000
H5 -0.828 -1.135 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27561.09071.08871.9393
N21.27562.11392.02840.9882
H31.09072.11391.84462.3766
H41.08872.02841.84462.8982
H51.93930.98822.37662.8982

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 117.319 N2 C1 H3 126.412
N2 C1 H4 117.949 H3 C1 H4 115.639
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability