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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-93.044271
Energy at 298.15K-93.045626
HF Energy-92.861263
Nuclear repulsion energy27.298719
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 QCISD/3-21G*
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 3293 3165 0.09      
2 A1 1713 1646 30.51      
3 A1 1338 1286 20.92      
4 B1 869 835 265.33      
5 B2 3350 3220 0.31      
6 B2 1077 1035 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 5819.7 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 5593.4 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 QCISD/3-21G*
ABC
11.27550 1.20536 1.08895

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.872
N2 0.000 0.000 0.456
H3 0.000 0.861 1.019
H4 0.000 -0.861 1.019

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32832.07762.0776
N21.32831.02861.0286
H32.07761.02861.7225
H42.07761.02861.7225

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 123.147 C1 N2 H4 123.147
H3 N2 H4 113.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability