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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-93.747001
Energy at 298.15K-93.748318
HF Energy-93.414677
Nuclear repulsion energy27.852083
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=FULL/TZVP
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 3419 3240 0.36      
2 A1 1663 1575 41.77      
3 A1 1455 1379 23.26      
4 B1 743 704 192.75      
5 B2 3488 3305 6.28      
6 B2 1050 995 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 5909.0 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5598.8 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 CCSD=FULL/TZVP
ABC
11.40296 1.26529 1.13892

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

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 0.445
H3 0.000 0.856 0.996
H4 0.000 -0.856 0.996

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29582.03622.0362
N21.29581.01861.0186
H32.03621.01861.7128
H42.03621.01861.7128

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 122.779 C1 N2 H4 122.779
H3 N2 H4 114.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability