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

using model chemistry: QCISD/TZVP

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/TZVP
 hartrees
Energy at 0K-93.712939
Energy at 298.15K-93.714253
HF Energy-93.414602
Nuclear repulsion energy27.813451
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/TZVP
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 3415 3262 0.19      
2 A1 1660 1585 38.95      
3 A1 1444 1379 22.85      
4 B1 737 704 192.31      
5 B2 3484 3328 5.52      
6 B2 1047 1000 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 5892.8 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5629.4 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/TZVP
ABC
11.39405 1.26095 1.13531

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.853
N2 0.000 0.000 0.446
H3 0.000 0.857 0.997
H4 0.000 -0.857 0.997

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29822.03872.0387
N21.29821.01911.0191
H32.03871.01911.7135
H42.03871.01911.7135

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 122.783 C1 N2 H4 122.783
H3 N2 H4 114.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability