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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.378764
Energy at 298.15K 
HF Energy-94.036827
Nuclear repulsion energy32.490721
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=FULL/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' 3418 3299        
2 A' 3169 3058        
3 A' 3059 2952        
4 A' 1670 1612        
5 A' 1474 1423        
6 A' 1381 1333        
7 A' 1068 1031        
8 A" 1164 1123        
9 A" 1061 1024        

Unscaled Zero Point Vibrational Energy (zpe) 8731.0 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8426.3 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=FULL/cc-pVDZ
ABC
6.39363 1.13385 0.96306

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.592 0.000
N2 0.057 -0.697 0.000
H3 -0.845 1.234 0.000
H4 1.026 1.118 0.000
H5 -0.924 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28891.10771.10291.8881
N21.28892.13182.05801.0337
H31.10772.13181.87502.2567
H41.10292.05801.87502.8953
H51.88811.03372.25672.8953

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.262 N2 C1 H3 125.447
N2 C1 H4 118.522 H3 C1 H4 116.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability