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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-93.701309
Energy at 298.15K-93.702638
HF Energy-93.400820
Nuclear repulsion energy27.835457
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 3460 3277 2.02      
2 A1 1704 1614 46.75      
3 A1 1473 1395 14.49      
4 B1 770 729 216.44      
5 B2 3548 3360 12.15      
6 B2 1063 1006 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 6008.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5690.7 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 MP2=FULL/6-311G*
ABC
11.39151 1.26297 1.13692

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 0.857 0.995
H4 0.000 -0.857 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29782.03552.0355
N21.29781.01741.0174
H32.03551.01741.7137
H42.03551.01741.7137

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 122.629 C1 N2 H4 122.629
H3 N2 H4 114.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability