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All results from a given calculation for H2CN (Dihydrogen cyanide radical)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-93.547259
Energy at 298.15K-93.548657
HF Energy-93.402964
Nuclear repulsion energy27.343538
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/LANL2DZ
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 3061 2948 0.00      
2 A1 1660 1599 4.77      
3 A1 1450 1397 13.43      
4 B1 1168 1125 64.02      
5 B2 3157 3040 16.33      
6 B2 994 957 6.02      

Unscaled Zero Point Vibrational Energy (zpe) 5745.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5533.1 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/LANL2DZ
ABC
9.51822 1.28345 1.13095

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.509
N2 0.000 0.000 0.747
H3 0.000 0.937 -1.087
H4 0.000 -0.937 -1.087

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25591.10121.1012
N21.25592.05942.0594
H31.10122.05941.8747
H41.10122.05941.8747

picture of Dihydrogen cyanide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 C1 H3 121.652 N2 C1 H4 121.652
H3 C1 H4 116.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability