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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-16.492134
Energy at 298.15K-16.493441
HF Energy-16.236652
Nuclear repulsion energy15.590525
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 MP2/CEP-121G*
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 3419 3258 2.12      
2 A1 1672 1593 46.50      
3 A1 1422 1355 23.14      
4 B1 734 699 226.28      
5 B2 3518 3352 12.00      
6 B2 1028 980 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 5896.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5618.4 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 MP2/CEP-121G*
ABC
11.20766 1.23488 1.11232

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.861
N2 0.000 0.000 0.452
H3 0.000 0.864 1.003
H4 0.000 -0.864 1.003

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31352.05452.0545
N21.31351.02441.0244
H32.05451.02441.7277
H42.05451.02441.7277

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 122.511 C1 N2 H4 122.511
H3 N2 H4 114.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability