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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/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/cc-pVDZ
 hartrees
Energy at 0K-94.374303
Energy at 298.15K 
HF Energy-94.036674
Nuclear repulsion energy32.468953
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/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' 3414 3301        
2 A' 3163 3058        
3 A' 3053 2952        
4 A' 1667 1612        
5 A' 1472 1423        
6 A' 1380 1334        
7 A' 1067 1031        
8 A" 1162 1124        
9 A" 1059 1024        

Unscaled Zero Point Vibrational Energy (zpe) 8717.9 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8429.3 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 MP4/cc-pVDZ
ABC
6.38147 1.13255 0.96184

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.592 0.000
N2 0.057 -0.698 0.000
H3 -0.846 1.235 0.000
H4 1.027 1.119 0.000
H5 -0.925 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28971.10871.10391.8889
N21.28972.13342.05941.0345
H31.10872.13341.87672.2576
H41.10392.05941.87672.8970
H51.88891.03452.25762.8970

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.217 N2 C1 H3 125.450
N2 C1 H4 118.514 H3 C1 H4 116.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability