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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-93.706860
Energy at 298.15K-93.708154
HF Energy-93.398021
Nuclear repulsion energy27.482478
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 QCISD(T)/aug-cc-pVDZ
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 3365 3291        
2 A1 1621 1585        
3 A1 1394 1363        
4 B1 706 690        
5 B2 3449 3373        
6 B2 1015 992        

Unscaled Zero Point Vibrational Energy (zpe) 5775.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5647.0 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 QCISD(T)/aug-cc-pVDZ
ABC
11.17222 1.22812 1.10648

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.864
N2 0.000 0.000 0.453
H3 0.000 0.865 1.005
H4 0.000 -0.865 1.005

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31712.05972.0597
N21.31711.02641.0264
H32.05971.02641.7304
H42.05971.02641.7304

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 122.543 C1 N2 H4 122.543
H3 N2 H4 114.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability