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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-93.642796
Energy at 298.15K-93.644115
HF Energy-93.375778
Nuclear repulsion energy27.726292
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 MP3/6-31G*
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 3460 3248 1.11      
2 A1 1696 1592 49.39      
3 A1 1487 1396 20.03      
4 B1 751 705 230.19      
5 B2 3533 3316 7.78      
6 B2 1062 997 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 5994.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5626.8 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 MP3/6-31G*
ABC
11.41094 1.25102 1.12742

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.856
N2 0.000 0.000 0.447
H3 0.000 0.856 1.004
H4 0.000 -0.856 1.004

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30272.04712.0471
N21.30271.02121.0212
H32.04711.02121.7122
H42.04711.02121.7122

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 123.039 C1 N2 H4 123.039
H3 N2 H4 113.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability