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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-93.718487
Energy at 298.15K-93.719799
HF Energy-93.407081
Nuclear repulsion energy27.819071
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/6-311G**
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 3449 3272 3.01      
2 A1 1643 1558 47.57      
3 A1 1462 1387 11.50      
4 B1 739 701 187.23      
5 B2 3538 3356 15.13      
6 B2 1028 975 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 5929.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5624.4 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/6-311G**
ABC
11.35530 1.26230 1.13602

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.852
N2 0.000 0.000 0.446
H3 0.000 0.858 0.995
H4 0.000 -0.858 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29802.03692.0369
N21.29801.01891.0189
H32.03691.01891.7164
H42.03691.01891.7164

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 122.621 C1 N2 H4 122.621
H3 N2 H4 114.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability