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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3/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 MP3/Def2TZVPP
 hartrees
Energy at 0K-94.456031
Energy at 298.15K 
HF Energy-94.071693
Nuclear repulsion energy33.039067
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 MP3/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' 3523 3523 0.55      
2 A' 3202 3202 25.48      
3 A' 3103 3103 32.51      
4 A' 1739 1739 14.41      
5 A' 1518 1518 6.02      
6 A' 1404 1404 38.96      
7 A' 1090 1090 35.71      
8 A" 1185 1185 43.08      
9 A" 1109 1109 17.42      

Unscaled Zero Point Vibrational Energy (zpe) 8936.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8936.9 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 MP3/Def2TZVPP
ABC
6.64106 1.17099 0.99546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.682 0.000
H3 -0.843 1.198 0.000
H4 1.007 1.107 0.000
H5 -0.897 -1.034 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26661.08871.08471.8784
N21.26662.08452.02631.0161
H31.08872.08451.85152.2333
H41.08472.02631.85152.8653
H51.87841.01612.23332.8653

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.272 N2 C1 H3 124.334
N2 C1 H4 118.833 H3 C1 H4 116.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability