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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-93.631644
Energy at 298.15K-93.632961
HF Energy-93.375870
Nuclear repulsion energy27.729520
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 CISD/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 3479 3221 1.23      
2 A1 1707 1580 48.74      
3 A1 1481 1371 23.80      
4 B1 744 689 231.09      
5 B2 3550 3286 7.07      
6 B2 1069 990 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 6014.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5568.6 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 CISD/6-31G*
ABC
11.44734 1.24996 1.12691

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 0.855 1.003
H4 0.000 -0.855 1.003

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30362.04622.0462
N21.30361.01941.0194
H32.04621.01941.7095
H42.04621.01941.7095

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 123.018 C1 N2 H4 123.018
H3 N2 H4 113.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability