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: 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-93.651456
Energy at 298.15K-93.652776
HF Energy-93.383713
Nuclear repulsion energy27.768261
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 3496 3267 2.40      
2 A1 1680 1570 42.25      
3 A1 1470 1374 15.34      
4 B1 759 709 210.88      
5 B2 3593 3357 11.60      
6 B2 1046 977 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 6022.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5627.1 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
11.47437 1.25290 1.12956

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 -0.855
N2 0.000 0.000 0.448
H3 0.000 0.854 0.999
H4 0.000 -0.854 0.999

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30282.04162.0416
N21.30281.01651.0165
H32.04161.01651.7075
H42.04161.01651.7075

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 122.870 C1 N2 H4 122.870
H3 N2 H4 114.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability