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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-93.650122
Energy at 298.15K-93.651432
HF Energy-93.375448
Nuclear repulsion energy27.630623
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 CCSD/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 3399 3210 0.07      
2 A1 1681 1588 40.41      
3 A1 1461 1380 20.23      
4 B1 736 695 221.28      
5 B2 3461 3268 2.01      
6 B2 1053 994 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 5895.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5566.9 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 CCSD/6-31G*
ABC
11.36855 1.24171 1.11944

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.859
N2 0.000 0.000 0.448
H3 0.000 0.858 1.009
H4 0.000 -0.858 1.009

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30722.05542.0554
N21.30721.02471.0247
H32.05541.02471.7154
H42.05541.02471.7154

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 123.172 C1 N2 H4 123.172
H3 N2 H4 113.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability