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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-93.699754
Energy at 298.15K 
HF Energy-93.493140
Nuclear repulsion energy32.605793
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 CISD/3-21G
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' 3324 3129 15.00      
2 A' 3184 2997 36.63      
3 A' 3076 2895 36.01      
4 A' 1709 1609 5.09      
5 A' 1542 1451 1.67      
6 A' 1416 1333 64.58      
7 A' 1122 1056 50.45      
8 A" 1202 1132 52.58      
9 A" 1118 1052 18.95      

Unscaled Zero Point Vibrational Energy (zpe) 8846.2 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8326.9 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 CISD/3-21G
ABC
6.71308 1.12866 0.96621

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.594 0.000
N2 0.055 -0.690 0.000
H3 -0.829 1.238 0.000
H4 1.009 1.117 0.000
H5 -0.896 -1.095 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28421.09381.08731.9387
N21.28422.12102.04291.0339
H31.09382.12101.84182.3339
H41.08732.04291.84182.9189
H51.93871.03392.33392.9189

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.066 N2 C1 H3 126.047
N2 C1 H4 118.732 H3 C1 H4 115.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability