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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-93.045737
Energy at 298.15K-93.047090
HF Energy-92.861223
Nuclear repulsion energy27.269298
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 MP4/3-21G
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 3309 3209        
2 A1 1710 1658        
3 A1 1329 1289        
4 B1 861 835        
5 B2 3382 3280        
6 B2 1070 1038        

Unscaled Zero Point Vibrational Energy (zpe) 5830.3 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 5654.3 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 MP4/3-21G
ABC
11.25401 1.20211 1.08610

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.873
N2 0.000 0.000 0.458
H3 0.000 0.862 1.018
H4 0.000 -0.862 1.018

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.33072.07832.0783
N21.33071.02821.0282
H32.07831.02821.7241
H42.07831.02821.7241

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 123.029 C1 N2 H4 123.029
H3 N2 H4 113.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability