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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-93.664611
Energy at 298.15K-93.665938
HF Energy-93.400789
Nuclear repulsion energy27.811908
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 MP2/6-311G*
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 3459 3287 2.08      
2 A1 1703 1618 46.42      
3 A1 1468 1395 15.08      
4 B1 766 728 216.84      
5 B2 3549 3372 12.29      
6 B2 1062 1009 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 6003.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5705.1 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 MP2/6-311G*
ABC
11.37781 1.26042 1.13471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 0.858 0.994
H4 0.000 -0.858 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30022.03642.0364
N21.30021.01741.0174
H32.03641.01741.7162
H42.03641.01741.7162

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 122.494 C1 N2 H4 122.494
H3 N2 H4 115.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability