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All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROMP2/6-311G*

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 ROMP2/6-311G*
 hartrees
Energy at 0K-93.692279
Energy at 298.15K-93.693550
HF Energy-93.407574
Nuclear repulsion energy28.135954
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 ROMP2/6-311G*
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' 3409 3409        
2 A' 3033 3033        
3 A' 1832 1832        
4 A' 1038 1038        
5 A' 797 797        
6 A" 896 896        

Unscaled Zero Point Vibrational Energy (zpe) 5502.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5502.8 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 ROMP2/6-311G*
ABC
13.17444 1.29049 1.17536

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.110 0.639 0.000
N2 0.110 -0.590 0.000
H3 -0.666 1.417 0.000
H4 -0.766 -1.120 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22921.09871.9651
N21.22922.15171.0237
H31.09872.15172.5388
H41.96511.02372.5388

picture of methyleneazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 121.178 H3 C1 N2 135.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability