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

using model chemistry: CCSD=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=FULL/6-31G*
 hartrees
Energy at 0K-93.657287
Energy at 298.15K-93.658598
HF Energy-93.375491
Nuclear repulsion energy27.653252
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=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 3399 3228 0.06      
2 A1 1682 1598 40.53      
3 A1 1465 1391 19.62      
4 B1 739 702 220.72      
5 B2 3460 3286 1.97      
6 B2 1054 1001 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 5898.7 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 5602.6 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 CCSD=FULL/6-31G*
ABC
11.37378 1.24430 1.12160

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.858
N2 0.000 0.000 0.447
H3 0.000 0.858 1.008
H4 0.000 -0.858 1.008

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30572.05402.0540
N21.30571.02461.0246
H32.05401.02461.7150
H42.05401.02461.7150

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 123.183 C1 N2 H4 123.183
H3 N2 H4 113.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability