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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-94.380954
Energy at 298.15K 
HF Energy-94.046535
Nuclear repulsion energy32.669033
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/daug-cc-pVDZ
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' 3481 3481 1.38      
2 A' 3198 3198 25.47      
3 A' 3090 3090 35.10      
4 A' 1714 1714 14.36      
5 A' 1496 1496 5.15      
6 A' 1392 1392 34.70      
7 A' 1079 1079 32.10      
8 A" 1165 1165 45.14      
9 A" 1094 1094 14.18      

Unscaled Zero Point Vibrational Energy (zpe) 8854.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8854.5 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/daug-cc-pVDZ
ABC
6.47738 1.14547 0.97335

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.691 0.000
H3 -0.853 1.212 0.000
H4 1.019 1.118 0.000
H5 -0.908 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28161.10131.09711.8945
N21.28162.10872.04891.0263
H31.10132.10871.87402.2518
H41.09712.04891.87402.8930
H51.89451.02632.25182.8930

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.858 N2 C1 H3 124.318
N2 C1 H4 118.727 H3 C1 H4 116.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability