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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-94.441587
Energy at 298.15K 
HF Energy-94.070979
Nuclear repulsion energy32.888698
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 MP2/Def2TZVPP
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' 3486 3317 0.85      
2 A' 3201 3046 24.13      
3 A' 3094 2944 36.68      
4 A' 1679 1597 10.86      
5 A' 1497 1425 4.65      
6 A' 1375 1308 38.16      
7 A' 1075 1023 37.86      
8 A" 1171 1114 44.57      
9 A" 1097 1044 13.59      

Unscaled Zero Point Vibrational Energy (zpe) 8837.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8408.4 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 MP2/Def2TZVPP
ABC
6.60095 1.15871 0.98569

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.687 0.000
H3 -0.841 1.206 0.000
H4 1.010 1.107 0.000
H5 -0.903 -1.032 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27501.08961.08521.8830
N21.27502.09512.03121.0197
H31.08962.09511.85322.2393
H41.08522.03121.85322.8693
H51.88301.01972.23932.8693

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.788 N2 C1 H3 124.570
N2 C1 H4 118.546 H3 C1 H4 116.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability