return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-94.345592
Energy at 298.15K 
HF Energy-94.025718
Nuclear repulsion energy32.595996
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 MP4/6-31G*
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' 3398 3245        
2 A' 3182 3038        
3 A' 3069 2931        
4 A' 1686 1610        
5 A' 1502 1434        
6 A' 1403 1339        
7 A' 1086 1037        
8 A" 1172 1119        
9 A" 1074 1026        

Unscaled Zero Point Vibrational Energy (zpe) 8786.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8388.9 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 MP4/6-31G*
ABC
6.51744 1.13674 0.96792

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.592 0.000
N2 0.057 -0.694 0.000
H3 -0.838 1.230 0.000
H4 1.017 1.114 0.000
H5 -0.915 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28621.09921.09341.8975
N21.28622.12232.04741.0303
H31.09922.12231.85952.2695
H41.09342.04741.85952.8919
H51.89751.03032.26952.8919

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.496 N2 C1 H3 125.490
N2 C1 H4 118.497 H3 C1 H4 116.014
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability