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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-94.398234
Energy at 298.15K 
HF Energy-94.045114
Nuclear repulsion energy32.440863
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 MP4/daug-cc-pVDZ
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' 3408 3408        
2 A' 3160 3160        
3 A' 3046 3046        
4 A' 1640 1640        
5 A' 1460 1460        
6 A' 1365 1365        
7 A' 1059 1059        
8 A" 1140 1140        
9 A" 1062 1062        

Unscaled Zero Point Vibrational Energy (zpe) 8669.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8669.5 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 MP4/daug-cc-pVDZ
ABC
6.41147 1.12749 0.95887

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.596 0.000
N2 0.057 -0.697 0.000
H3 -0.853 1.222 0.000
H4 1.024 1.121 0.000
H5 -0.916 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29361.10491.10021.9030
N21.29362.12472.05941.0315
H31.10492.12471.88012.2625
H41.10022.05941.88012.9035
H51.90301.03152.26252.9035

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.350 N2 C1 H3 124.526
N2 C1 H4 118.481 H3 C1 H4 116.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability