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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-93.972253
Energy at 298.15K-93.973560
HF Energy-93.972253
Nuclear repulsion energy27.830972
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 TPSSh/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 3307 3202 5.53      
2 A1 1622 1571 27.86      
3 A1 1424 1379 14.48      
4 B1 733 710 152.19      
5 B2 3347 3241 0.47      
6 B2 1017 985 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5725.1 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5543.6 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 TPSSh/cc-pVTZ
ABC
11.38803 1.26504 1.13856

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.851
N2 0.000 0.000 0.443
H3 0.000 0.857 1.003
H4 0.000 -0.857 1.003

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29412.04222.0422
N21.29411.02341.0234
H32.04221.02341.7139
H42.04221.02341.7139

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 123.140 C1 N2 H4 123.140
H3 N2 H4 113.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability