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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/Def2TZVPP

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(T)/Def2TZVPP
 hartrees
Energy at 0K-94.475645
Energy at 298.15K 
HF Energy-94.070715
Nuclear repulsion energy32.830814
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(T)/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3446 3446        
2 A' 3158 3158        
3 A' 3056 3056        
4 A' 1676 1676        
5 A' 1486 1486        
6 A' 1384 1384        
7 A' 1073 1073        
8 A" 1156 1156        
9 A" 1077 1077        

Unscaled Zero Point Vibrational Energy (zpe) 8755.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8755.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/Def2TZVPP
ABC
6.57437 1.15487 0.98232

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.688 0.000
H3 -0.843 1.208 0.000
H4 1.012 1.110 0.000
H5 -0.904 -1.034 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27701.09211.08771.8859
N21.27702.09852.03571.0212
H31.09212.09851.85742.2423
H41.08772.03571.85742.8749
H51.88591.02122.24232.8749

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.788 N2 C1 H3 124.509
N2 C1 H4 118.609 H3 C1 H4 116.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability