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

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-93.767699
Energy at 298.15K-93.769006
HF Energy-93.419462
Nuclear repulsion energy27.860147
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/aug-cc-pVTZ
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 3425 3274 0.85      
2 A1 1649 1576 49.56      
3 A1 1446 1383 25.08      
4 B1 720 688 161.92      
5 B2 3500 3345 15.54      
6 B2 1038 993 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 5889.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5629.1 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/aug-cc-pVTZ
ABC
11.40664 1.26516 1.13884

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.851
N2 0.000 0.000 0.446
H3 0.000 0.856 0.993
H4 0.000 -0.856 0.993

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29692.03322.0332
N21.29691.01621.0162
H32.03321.01621.7125
H42.03321.01621.7125

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 122.579 C1 N2 H4 122.579
H3 N2 H4 114.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability