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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-93.681461
Energy at 298.15K-93.682771
HF Energy-93.407030
Nuclear repulsion energy27.796579
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 MP2/6-311G**
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 3444 3273 3.00      
2 A1 1642 1560 47.15      
3 A1 1459 1386 11.94      
4 B1 736 699 187.28      
5 B2 3534 3358 15.00      
6 B2 1027 976 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 5920.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5625.4 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 MP2/6-311G**
ABC
11.34346 1.26002 1.13405

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 0.859 0.996
H4 0.000 -0.859 0.996

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29932.03852.0385
N21.29931.01951.0195
H32.03851.01951.7173
H42.03851.01951.7173

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 122.620 C1 N2 H4 122.620
H3 N2 H4 114.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability