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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD(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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-94.475983
Energy at 298.15K 
HF Energy-94.070678
Nuclear repulsion energy32.823827
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 QCISD(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' 3445 3445        
2 A' 3156 3156        
3 A' 3054 3054        
4 A' 1674 1674        
5 A' 1485 1485        
6 A' 1383 1383        
7 A' 1072 1072        
8 A" 1156 1156        
9 A" 1076 1076        

Unscaled Zero Point Vibrational Energy (zpe) 8750.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8750.3 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 QCISD(T)/Def2TZVPP
ABC
6.57296 1.15428 0.98185

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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
C11.27741.09231.08781.8862
N21.27742.09912.03601.0213
H31.09232.09911.85762.2428
H41.08782.03601.85762.8753
H51.88621.02132.24282.8753

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.781 N2 C1 H3 124.521
N2 C1 H4 118.603 H3 C1 H4 116.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability