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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.478592
Energy at 298.15K 
HF Energy-94.071212
Nuclear repulsion energy32.945656
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=FULL/Def2TZVPP
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' 3485 3485 0.86      
2 A' 3200 3200 23.55      
3 A' 3094 3094 36.39      
4 A' 1682 1682 10.72      
5 A' 1501 1501 4.84      
6 A' 1376 1376 38.76      
7 A' 1077 1077 37.74      
8 A" 1175 1175 44.37      
9 A" 1101 1101 13.78      

Unscaled Zero Point Vibrational Energy (zpe) 8845.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8845.4 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=FULL/Def2TZVPP
ABC
6.62286 1.16283 0.98916

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.686 0.000
H3 -0.839 1.204 0.000
H4 1.008 1.104 0.000
H5 -0.902 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27281.08741.08301.8799
N21.27282.09122.02721.0185
H31.08742.09121.84962.2351
H41.08302.02721.84962.8642
H51.87991.01852.23512.8642

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.767 N2 C1 H3 124.569
N2 C1 H4 118.525 H3 C1 H4 116.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability