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: CCSD(T)=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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-93.665354
Energy at 298.15K-93.666661
HF Energy-93.375211
Nuclear repulsion energy27.591181
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 CCSD(T)=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 3357 3259        
2 A1 1668 1619        
3 A1 1446 1404        
4 B1 735 714        
5 B2 3414 3314        
6 B2 1041 1010        

Unscaled Zero Point Vibrational Energy (zpe) 5830.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5659.2 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 CCSD(T)=FULL/6-31G*
ABC
11.34320 1.23852 1.11660

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.860
N2 0.000 0.000 0.448
H3 0.000 0.859 1.012
H4 0.000 -0.859 1.012

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30832.05962.0596
N21.30831.02721.0272
H32.05961.02721.7173
H42.05961.02721.7173

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 123.286 C1 N2 H4 123.286
H3 N2 H4 113.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability