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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-93.632621
Energy at 298.15K-93.633940
HF Energy-93.375674
Nuclear repulsion energy27.707778
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=FULL/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 3434 3235 2.33      
2 A1 1681 1583 42.93      
3 A1 1475 1390 15.03      
4 B1 760 716 226.66      
5 B2 3517 3314 10.94      
6 B2 1050 990 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 5958.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5613.8 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=FULL/6-31G*
ABC
11.37132 1.25019 1.12636

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.856
N2 0.000 0.000 0.447
H3 0.000 0.858 1.004
H4 0.000 -0.858 1.004

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30302.04872.0487
N21.30301.02291.0229
H32.04871.02291.7152
H42.04871.02291.7152

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 123.026 C1 N2 H4 123.026
H3 N2 H4 113.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability