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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/6-311+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 MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.471235
Energy at 298.15K 
HF Energy-94.066338
Nuclear repulsion energy32.779022
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 MP4/6-311+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' 3454 3260        
2 A' 3158 2980        
3 A' 3053 2881        
4 A' 1657 1563        
5 A' 1476 1393        
6 A' 1370 1293        
7 A' 1066 1006        
8 A" 1155 1091        
9 A" 1073 1012        

Unscaled Zero Point Vibrational Energy (zpe) 8730.3 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 8239.6 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 MP4/6-311+G(3df,2p)
ABC
6.56370 1.15065 0.97902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.689 0.000
H3 -0.845 1.209 0.000
H4 1.013 1.111 0.000
H5 -0.904 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27921.09331.08881.8914
N21.27922.10132.03821.0226
H31.09332.10131.85992.2490
H41.08882.03821.85992.8806
H51.89141.02262.24902.8806

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.014 N2 C1 H3 124.485
N2 C1 H4 118.578 H3 C1 H4 116.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability