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All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A'
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-93.657116
Energy at 298.15K-93.658394
HF Energy-93.385937
Nuclear repulsion energy28.029904
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 ROMP2/6-31G*
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' 3389 3389        
2 A' 3072 3072        
3 A' 1844 1844        
4 A' 1063 1063        
5 A' 817 817        
6 A" 904 904        

Unscaled Zero Point Vibrational Energy (zpe) 5544.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5544.6 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 ROMP2/6-31G*
ABC
13.12771 1.28001 1.16629

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.110 0.641 0.000
N2 0.110 -0.593 0.000
H3 -0.660 1.424 0.000
H4 -0.773 -1.120 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23451.09851.9703
N21.23452.15971.0285
H31.09852.15972.5468
H41.97031.02852.5468

picture of methyleneazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 120.800 H3 C1 N2 135.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability