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All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-92.290881
Energy at 298.15K-92.292150
HF Energy-92.172488
Nuclear repulsion energy27.168863
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/STO-3G
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' 3471 3471        
2 A' 3371 3371        
3 A' 1766 1766        
4 A' 1193 1193        
5 A' 897 897        
6 A" 960 960        

Unscaled Zero Point Vibrational Energy (zpe) 5828.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5828.7 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/STO-3G
ABC
11.24578 1.22213 1.10234

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.119 0.658 0.000
N2 0.119 -0.622 0.000
H3 -0.667 1.443 0.000
H4 -0.874 -1.036 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28021.11091.9638
N21.28022.20991.0756
H31.11092.20992.4884
H41.96381.07562.4884

picture of methyleneazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 112.654 H3 C1 N2 134.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability