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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-93.703871
Energy at 298.15K-93.705168
HF Energy-93.398151
Nuclear repulsion energy27.508333
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 MP4/6-31G*
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 3389 3311        
2 A1 1670 1632        
3 A1 1443 1410        
4 B1 735 718        
5 B2 3461 3381        
6 B2 1040 1016        

Unscaled Zero Point Vibrational Energy (zpe) 5869.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 5733.7 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 MP4/aug-cc-pVDZ
ABC
11.17250 1.23080 1.10867

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.863
N2 0.000 0.000 0.453
H3 0.000 0.865 1.003
H4 0.000 -0.865 1.003

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31592.05702.0570
N21.31591.02541.0254
H32.05701.02541.7304
H42.05701.02541.7304

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 122.459 C1 N2 H4 122.459
H3 N2 H4 115.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability