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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-94.473579
Energy at 298.15K 
HF Energy-94.066542
Nuclear repulsion energy32.783069
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/cc-pVTZ
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' 3439 3333        
2 A' 3152 3055        
3 A' 3049 2955        
4 A' 1660 1609        
5 A' 1477 1432        
6 A' 1379 1337        
7 A' 1069 1036        
8 A" 1165 1129        
9 A" 1081 1047        

Unscaled Zero Point Vibrational Energy (zpe) 8735.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8466.0 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/cc-pVTZ
ABC
6.55557 1.15131 0.97932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.690 0.000
H3 -0.842 1.212 0.000
H4 1.013 1.110 0.000
H5 -0.908 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27961.09291.08851.8840
N21.27962.10342.03801.0222
H31.09292.10341.85762.2416
H41.08852.03801.85762.8744
H51.88401.02222.24162.8744

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.358 N2 C1 H3 124.697
N2 C1 H4 118.540 H3 C1 H4 116.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability