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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-93.675779
Energy at 298.15K-93.677100
HF Energy-93.390822
Nuclear repulsion energy27.741205
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 CCD/6-31+G**
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 3510 3308 5.63      
2 A1 1696 1598 55.20      
3 A1 1466 1382 41.40      
4 B1 751 707 215.82      
5 B2 3602 3394 22.91      
6 B2 1066 1004 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 6045.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5696.3 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 CCD/6-31+G**
ABC
11.42058 1.25057 1.12715

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

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 0.449
H3 0.000 0.856 0.997
H4 0.000 -0.856 0.997

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30492.04142.0414
N21.30491.01641.0164
H32.04141.01641.7115
H42.04141.01641.7115

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 122.657 C1 N2 H4 122.657
H3 N2 H4 114.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability