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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-94.417547
Energy at 298.15K 
HF Energy-94.062660
Nuclear repulsion energy32.756593
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/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' 3436 3309        
2 A' 3178 3060        
3 A' 3067 2953        
4 A' 1669 1607        
5 A' 1498 1443        
6 A' 1396 1345        
7 A' 1083 1043        
8 A" 1165 1121        
9 A" 1080 1039        

Unscaled Zero Point Vibrational Energy (zpe) 8785.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8459.9 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 MP4/TZVP
ABC
6.53783 1.14990 0.97790

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.691 0.000
H3 -0.841 1.215 0.000
H4 1.013 1.109 0.000
H5 -0.912 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28061.09411.08851.8828
N21.28062.10692.03861.0245
H31.09412.10691.85712.2412
H41.08852.03861.85712.8742
H51.88281.02452.24122.8742

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.026 N2 C1 H3 124.867
N2 C1 H4 118.519 H3 C1 H4 116.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability