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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-93.629108
Energy at 298.15K-93.630428
HF Energy-93.375945
Nuclear repulsion energy27.761095
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 CID/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 3498 3231 2.36      
2 A1 1712 1581 54.27      
3 A1 1491 1377 25.38      
4 B1 749 692 235.05      
5 B2 3573 3301 9.87      
6 B2 1073 991 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 6048.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5586.5 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 CID/6-31G*
ABC
11.45267 1.25329 1.12967

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.855
N2 0.000 0.000 0.447
H3 0.000 0.855 1.001
H4 0.000 -0.855 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30202.04342.0434
N21.30201.01851.0185
H32.04341.01851.7091
H42.04341.01851.7091

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 122.961 C1 N2 H4 122.961
H3 N2 H4 114.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability