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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-93.533081
Energy at 298.15K-93.534362
HF Energy-93.339563
Nuclear repulsion energy27.757959
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' 3390 3390        
2 A' 3025 3025        
3 A' 1805 1805        
4 A' 1038 1038        
5 A' 820 820        
6 A" 912 912        

Unscaled Zero Point Vibrational Energy (zpe) 5494.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5494.8 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
14.79986 1.22933 1.13505

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 0.104 0.655 0.000
N2 0.104 -0.591 0.000
H3 -0.660 1.448 0.000
H4 -0.693 -1.240 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24661.10152.0563
N21.24662.17821.0278
H31.10152.17822.6889
H42.05631.02782.6889

picture of methyleneazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 129.157 H3 C1 N2 136.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability