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

using model chemistry: TPSSh/6-31G*

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*
 hartrees
Energy at 0K-93.930172
Energy at 298.15K-93.931469
HF Energy-93.930172
Nuclear repulsion energy27.619728
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*
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 3304 3169 7.60      
2 A1 1659 1592 21.38      
3 A1 1425 1367 16.15      
4 B1 722 693 199.54      
5 B2 3337 3201 0.60      
6 B2 1022 980 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 5733.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5501.1 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*
ABC
11.38945 1.24150 1.11947

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.859
N2 0.000 0.000 0.446
H3 0.000 0.857 1.015
H4 0.000 -0.857 1.015

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30552.06052.0605
N21.30551.02821.0282
H32.06051.02821.7138
H42.06051.02821.7138

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 123.551 C1 N2 H4 123.551
H3 N2 H4 112.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability