return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-93.702115
Energy at 298.15K-93.703424
HF Energy-93.407083
Nuclear repulsion energy27.792655
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 CCD/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 3465 3310 2.48      
2 A1 1663 1588 54.06      
3 A1 1463 1397 21.19      
4 B1 724 691 189.71      
5 B2 3546 3386 10.90      
6 B2 1043 996 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5951.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5684.6 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 CCD/6-311G**
ABC
11.38380 1.25820 1.13297

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.853
N2 0.000 0.000 0.447
H3 0.000 0.857 0.996
H4 0.000 -0.857 0.996

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30032.03862.0386
N21.30031.01811.0181
H32.03861.01811.7143
H42.03861.01811.7143

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 122.657 C1 N2 H4 122.657
H3 N2 H4 114.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability