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

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-93.507997
Energy at 298.15K-93.509368
HF Energy-93.342178
Nuclear repulsion energy27.312726
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/6-31G
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 3450 3278 4.67      
2 A1 1740 1653 42.96      
3 A1 1387 1318 34.83      
4 B1 904 859 317.77      
5 B2 3548 3371 9.91      
6 B2 1102 1047 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 6065.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5763.1 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 MP2=FULL/6-31G
ABC
11.35513 1.20235 1.08722

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.873
N2 0.000 0.000 0.459
H3 0.000 0.858 1.012
H4 0.000 -0.858 1.012

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.33222.07152.0715
N21.33221.02111.0211
H32.07151.02111.7164
H42.07151.02111.7164

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 122.807 C1 N2 H4 122.807
H3 N2 H4 114.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability