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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-94.401967
Energy at 298.15K 
HF Energy-94.044874
Nuclear repulsion energy32.458948
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/aug-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' 3414 3330        
2 A' 3168 3090        
3 A' 3055 2979        
4 A' 1644 1604        
5 A' 1464 1427        
6 A' 1366 1332        
7 A' 1061 1034        
8 A" 1142 1114        
9 A" 1060 1033        

Unscaled Zero Point Vibrational Energy (zpe) 8686.7 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 8471.2 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/aug-cc-pVDZ
ABC
6.42039 1.12869 0.95993

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.596 0.000
N2 0.057 -0.697 0.000
H3 -0.852 1.223 0.000
H4 1.024 1.119 0.000
H5 -0.915 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29261.10471.09971.9031
N21.29262.12422.05771.0309
H31.10472.12421.87952.2640
H41.09972.05771.87952.9025
H51.90311.03092.26402.9025

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.464 N2 C1 H3 124.582
N2 C1 H4 118.431 H3 C1 H4 116.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability