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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-94.499615
Energy at 298.15K 
HF Energy-94.070057
Nuclear repulsion energy33.060086
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 CCSD=FULL/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/daug-cc-pVTZ
ABC
6.66442 1.17176 0.99654

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.682 0.000
H3 -0.841 1.198 0.000
H4 1.005 1.106 0.000
H5 -0.895 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26581.08741.08321.8810
N21.26582.08302.02401.0158
H31.08742.08301.84902.2375
H41.08322.02401.84902.8654
H51.88101.01582.23752.8654

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.586 N2 C1 H3 124.374
N2 C1 H4 118.802 H3 C1 H4 116.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability