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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.813261
Energy at 298.15K-93.814572
HF Energy-93.419485
Nuclear repulsion energy27.904018
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=FULL/aug-cc-pVTZ
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 3412 3307        
2 A1 1639 1588        
3 A1 1450 1406        
4 B1 744 721        
5 B2 3477 3370        
6 B2 1003 973        

Unscaled Zero Point Vibrational Energy (zpe) 5862.6 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 5682.7 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=FULL/aug-cc-pVTZ
ABC
11.43159 1.27021 1.14318

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.849
N2 0.000 0.000 0.444
H3 0.000 0.855 0.994
H4 0.000 -0.855 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29352.03192.0319
N21.29351.01671.0167
H32.03191.01671.7107
H42.03191.01671.7107

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 122.721 C1 N2 H4 122.721
H3 N2 H4 114.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability