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All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-93.685315
Energy at 298.15K-93.686639
HF Energy-93.400796
Nuclear repulsion energy27.806125
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 CCD/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 A1 3465 3309 1.10      
2 A1 1717 1640 52.76      
3 A1 1473 1406 23.82      
4 B1 753 720 218.34      
5 B2 3543 3384 7.36      
6 B2 1073 1025 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 6011.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5741.7 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 CCD/6-311G*
ABC
11.41067 1.25895 1.13385

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.853
N2 0.000 0.000 0.447
H3 0.000 0.856 0.996
H4 0.000 -0.856 0.996

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29992.03782.0378
N21.29991.01721.0172
H32.03781.01721.7122
H42.03781.01721.7122

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 122.683 C1 N2 H4 122.683
H3 N2 H4 114.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability