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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-92.251467
Energy at 298.15K-92.252711
HF Energy-92.169442
Nuclear repulsion energy26.887525
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/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 A1 3633 3168 17.16      
2 A1 1813 1580 32.67      
3 A1 1472 1284 39.72      
4 B1 716 624 179.90      
5 B2 3816 3327 0.21      
6 B2 1046 912 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6247.1 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5446.8 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 MP2/STO-3G
ABC
11.09618 1.16844 1.05713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.886
N2 0.000 0.000 0.460
H3 0.000 0.868 1.048
H4 0.000 -0.868 1.048

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.34512.11962.1196
N21.34511.04881.0488
H32.11961.04881.7363
H42.11961.04881.7363

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 124.132 C1 N2 H4 124.132
H3 N2 H4 111.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability