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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-94.329881
Energy at 298.15K 
HF Energy-94.027088
Nuclear repulsion energy32.825848
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 MP3/6-31G*
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' 3475 3262 3.93      
2 A' 3229 3030 33.84      
3 A' 3123 2932 33.10      
4 A' 1758 1650 15.69      
5 A' 1539 1445 4.23      
6 A' 1425 1337 40.92      
7 A' 1104 1036 37.58      
8 A" 1195 1122 54.08      
9 A" 1104 1036 14.35      

Unscaled Zero Point Vibrational Energy (zpe) 8975.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8424.6 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 MP3/6-31G*
ABC
6.58700 1.15462 0.98242

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.687 0.000
H3 -0.838 1.219 0.000
H4 1.012 1.111 0.000
H5 -0.906 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27461.09491.08991.8900
N21.27462.10552.03641.0250
H31.09492.10551.85362.2590
H41.08992.03641.85362.8816
H51.89001.02502.25902.8816

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.080 N2 C1 H3 125.219
N2 C1 H4 118.704 H3 C1 H4 116.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability