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

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.777508
Energy at 298.15K-93.778828
HF Energy-93.419629
Nuclear repulsion energy28.003267
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=FULL/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 3441 3274 2.45      
2 A1 1644 1564 52.04      
3 A1 1475 1403 15.42      
4 B1 761 724 159.75      
5 B2 3518 3347 25.85      
6 B2 1011 962 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 5925.1 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5637.2 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=FULL/aug-cc-pVTZ
ABC
11.44279 1.28143 1.15238

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.846
N2 0.000 0.000 0.442
H3 0.000 0.855 0.989
H4 0.000 -0.855 0.989

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28792.02432.0243
N21.28791.01491.0149
H32.02431.01491.7098
H42.02431.01491.7098

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 122.611 C1 N2 H4 122.611
H3 N2 H4 114.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability