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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/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/daug-cc-pVTZ
 hartrees
Energy at 0K-94.463746
Energy at 298.15K 
HF Energy-94.069585
Nuclear repulsion energy32.939165
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/daug-cc-pVTZ
ABC
6.60788 1.16344 0.98927

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.586 0.000
N2 0.056 -0.685 0.000
H3 -0.844 1.202 0.000
H4 1.009 1.109 0.000
H5 -0.899 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27101.09091.08671.8848
N21.27102.09042.03111.0191
H31.09092.09041.85582.2404
H41.08672.03111.85582.8728
H51.88481.01912.24042.8728

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.288 N2 C1 H3 124.339
N2 C1 H4 118.756 H3 C1 H4 116.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability