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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-94.417514
Energy at 298.15K 
HF Energy-94.062871
Nuclear repulsion energy32.787689
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)/TZVP
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' 3434 3305        
2 A' 3175 3056        
3 A' 3067 2952        
4 A' 1680 1617        
5 A' 1504 1447        
6 A' 1402 1349        
7 A' 1085 1044        
8 A" 1160 1116        
9 A" 1076 1036        

Unscaled Zero Point Vibrational Energy (zpe) 8791.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8461.7 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)/TZVP
ABC
6.54571 1.15252 0.97998

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.690 0.000
H3 -0.841 1.213 0.000
H4 1.013 1.110 0.000
H5 -0.910 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27871.09381.08851.8831
N21.27872.10412.03771.0242
H31.09382.10411.85692.2407
H41.08852.03771.85692.8745
H51.88311.02422.24072.8745

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.208 N2 C1 H3 124.783
N2 C1 H4 118.592 H3 C1 H4 116.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability