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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-94.422584
Energy at 298.15K 
HF Energy-94.041684
Nuclear repulsion energy33.021282
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=FULL/6-31G(2df,p)
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' 3548 3548 0.03      
2 A' 3239 3239 25.59      
3 A' 3138 3138 26.48      
4 A' 1747 1747 14.90      
5 A' 1526 1526 4.44      
6 A' 1404 1404 41.71      
7 A' 1093 1093 37.95      
8 A" 1199 1199 45.02      
9 A" 1110 1110 12.93      

Unscaled Zero Point Vibrational Energy (zpe) 9001.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9001.6 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=FULL/6-31G(2df,p)
ABC
6.65820 1.16870 0.99419

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.683 0.000
H3 -0.838 1.206 0.000
H4 1.006 1.109 0.000
H5 -0.898 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26671.08951.08561.8795
N21.26672.09022.02811.0174
H31.08952.09021.84682.2426
H41.08562.02811.84682.8679
H51.87951.01742.24262.8679

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.269 N2 C1 H3 124.857
N2 C1 H4 118.919 H3 C1 H4 116.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability