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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CBS-Q
 hartrees
Energy at 0K-93.776627
Energy at 298.15K-93.772693
HF Energy-93.376639
Nuclear repulsion energy27.947483
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 CBS-Q
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 3695 3695 9.84      
2 A1 1818 1818 73.11      
3 A1 1511 1511 48.85      
4 B1 752 752 263.33      
5 B2 3787 3787 23.05      
6 B2 1138 1138 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6350.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6350.7 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 CBS-Q
ABC
11.37600 1.24527 1.12240

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 0.448
H3 0.000 0.845 0.986
H4 0.000 -0.845 0.986

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29952.02292.0229
N21.29951.00221.0022
H32.02291.00221.6907
H42.02291.00221.6907

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 122.490 C1 N2 H4 122.490
H3 N2 H4 115.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability