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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-94.365144
Energy at 298.15K 
HF Energy-94.034738
Nuclear repulsion energy32.934642
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 MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3556 3556 3.75      
2 A' 3270 3270 36.58      
3 A' 3162 3162 33.24      
4 A' 1769 1769 16.28      
5 A' 1549 1549 3.55      
6 A' 1423 1423 38.97      
7 A' 1105 1105 37.78      
8 A" 1204 1204 50.03      
9 A" 1113 1113 11.48      

Unscaled Zero Point Vibrational Energy (zpe) 9075.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9075.6 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 MP3=FULL/6-31G**
ABC
6.65189 1.16048 0.98810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.586 0.000
N2 0.056 -0.686 0.000
H3 -0.834 1.211 0.000
H4 1.006 1.108 0.000
H5 -0.902 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27271.08811.08361.8802
N21.27272.09642.03011.0188
H31.08812.09641.84342.2435
H41.08362.03011.84342.8666
H51.88021.01882.24352.8666

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.772 N2 C1 H3 125.062
N2 C1 H4 118.765 H3 C1 H4 116.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability