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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-93.941483
Energy at 298.15K-93.942785
HF Energy-93.941483
Nuclear repulsion energy27.728703
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/6-31G(2df,p)
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 3320 3204 3.91      
2 A1 1625 1568 22.89      
3 A1 1425 1375 15.59      
4 B1 731 706 151.10      
5 B2 3361 3243 0.09      
6 B2 1003 967 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 5732.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5531.6 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/6-31G(2df,p)
ABC
11.45507 1.25174 1.12843

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.856
N2 0.000 0.000 0.447
H3 0.000 0.857 1.004
H4 0.000 -0.857 1.004

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30292.04772.0477
N21.30291.02181.0218
H32.04771.02181.7133
H42.04771.02181.7133

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 123.031 C1 N2 H4 123.031
H3 N2 H4 113.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability