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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-93.519842
Energy at 298.15K-93.521203
HF Energy-93.358101
Nuclear repulsion energy27.029062
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 MP2/SDD
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 3442 3322 7.64      
2 A1 1699 1640 48.26      
3 A1 1336 1289 51.93      
4 B1 903 872 320.70      
5 B2 3554 3431 15.52      
6 B2 1065 1029 2.62      

Unscaled Zero Point Vibrational Energy (zpe) 5999.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5791.3 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 MP2/SDD
ABC
11.17036 1.17408 1.06241

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.884
N2 0.000 0.000 0.467
H3 0.000 0.865 1.018
H4 0.000 -0.865 1.018

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.35012.08902.0890
N21.35011.02601.0260
H32.08901.02601.7306
H42.08901.02601.7306

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 122.500 C1 N2 H4 122.500
H3 N2 H4 115.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability