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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.450234
Energy at 298.15K 
HF Energy-94.067533
Nuclear repulsion energy33.026861
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 MP3/6-311+G(3df,2p)
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' 3535 3535 0.68      
2 A' 3201 3201 22.19      
3 A' 3101 3101 33.36      
4 A' 1736 1736 15.38      
5 A' 1513 1513 6.97      
6 A' 1398 1398 35.97      
7 A' 1087 1087 35.27      
8 A" 1182 1182 43.17      
9 A" 1107 1107 18.06      

Unscaled Zero Point Vibrational Energy (zpe) 8929.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8929.5 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 MP3/6-311+G(3df,2p)
ABC
6.63747 1.17019 0.99480

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

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 -0.844 1.198 0.000
H4 1.007 1.108 0.000
H5 -0.896 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26661.08951.08551.8818
N21.26662.08482.02721.0169
H31.08952.08481.85322.2374
H41.08552.02721.85322.8689
H51.88181.01692.23742.8689

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.517 N2 C1 H3 124.289
N2 C1 H4 118.848 H3 C1 H4 116.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability