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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-94.393186
Energy at 298.15K 
HF Energy-94.055322
Nuclear repulsion energy32.857774
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 CCD/6-311G**
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' 3488 3331 1.94      
2 A' 3177 3035 34.64      
3 A' 3079 2940 35.09      
4 A' 1726 1649 12.39      
5 A' 1518 1449 3.63      
6 A' 1415 1351 36.49      
7 A' 1094 1045 32.69      
8 A" 1189 1135 45.61      
9 A" 1099 1049 13.27      

Unscaled Zero Point Vibrational Energy (zpe) 8891.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8492.3 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 CCD/6-311G**
ABC
6.54027 1.15976 0.98508

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.586 0.000
N2 0.057 -0.688 0.000
H3 -0.842 1.213 0.000
H4 1.014 1.110 0.000
H5 -0.909 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27351.09601.09171.8768
N21.27352.10232.03691.0224
H31.09602.10231.85952.2371
H41.09172.03691.85952.8724
H51.87681.02242.23712.8724

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.168 N2 C1 H3 124.884
N2 C1 H4 118.700 H3 C1 H4 116.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability