return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-94.483099
Energy at 298.15K 
HF Energy-94.074888
Nuclear repulsion energy33.021828
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/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
6.63190 1.16995 0.99451

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.683 0.000
H3 -0.843 1.199 0.000
H4 1.008 1.108 0.000
H5 -0.897 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26711.08951.08551.8798
N21.26712.08582.02721.0169
H31.08952.08581.85292.2354
H41.08552.02721.85292.8672
H51.87981.01692.23542.8672

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.304 N2 C1 H3 124.354
N2 C1 H4 118.811 H3 C1 H4 116.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability