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

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-93.821630
Energy at 298.15K-93.823020
HF Energy-93.466724
Nuclear repulsion energy27.914064
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 MP4/aug-cc-pVTZ
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 3011 2930        
2 A1 2035 1980        
3 A1 1397 1360        
4 B1 1127 1096        
5 B2 3074 2992        
6 B2 946 921        

Unscaled Zero Point Vibrational Energy (zpe) 5795.0 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 5639.7 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 MP4/aug-cc-pVTZ
ABC
9.52069 1.35066 1.18285

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.495
N2 0.000 0.000 0.728
H3 0.000 0.937 -1.064
H4 0.000 -0.937 -1.064

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22281.09641.0964
N21.22282.02212.0221
H31.09642.02211.8745
H41.09642.02211.8745

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 121.260 N2 C1 H4 121.260
H3 C1 H4 117.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability