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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-94.424792
Energy at 298.15K 
HF Energy-94.040502
Nuclear repulsion energy32.770318
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 CCSD(T)/6-31G(2df,p)
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' 3468 3468        
2 A' 3184 3184        
3 A' 3081 3081        
4 A' 1682 1682        
5 A' 1492 1492        
6 A' 1386 1386        
7 A' 1075 1075        
8 A" 1168 1168        
9 A" 1079 1079        

Unscaled Zero Point Vibrational Energy (zpe) 8806.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8806.9 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 CCSD(T)/6-31G(2df,p)
ABC
6.56558 1.14997 0.97857

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.690 0.000
H3 -0.840 1.217 0.000
H4 1.013 1.112 0.000
H5 -0.908 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27891.09461.09041.8867
N21.27892.10732.04031.0233
H31.09462.10731.85602.2509
H41.09042.04031.85602.8793
H51.88671.02332.25092.8793

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.571 N2 C1 H3 125.022
N2 C1 H4 118.678 H3 C1 H4 116.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability