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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-17.152934
Energy at 298.15K 
HF Energy-16.877766
Nuclear repulsion energy18.854106
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 MP2/CEP-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 3299 4.19      
2 A' 3239 3075 41.60      
3 A' 3114 2956 54.99      
4 A' 1665 1581 13.75      
5 A' 1487 1412 3.90      
6 A' 1390 1320 35.15      
7 A' 1081 1026 31.77      
8 A" 1168 1109 56.96      
9 A" 1073 1019 17.13      

Unscaled Zero Point Vibrational Energy (zpe) 8846.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8398.4 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 MP2/CEP-31G*
ABC
6.38872 1.11487 0.94922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.600 0.000
N2 0.057 -0.703 0.000
H3 -0.849 1.233 0.000
H4 1.027 1.118 0.000
H5 -0.921 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30301.10511.09911.9056
N21.30302.13692.06251.0330
H31.10512.13691.87982.2687
H41.09912.06251.87982.9031
H51.90561.03302.26872.9031

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.776 N2 C1 H3 124.891
N2 C1 H4 118.076 H3 C1 H4 117.033
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability