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

using model chemistry: MP4=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-93.727924
Energy at 298.15K-93.729310
HF Energy-93.439880
Nuclear repulsion energy27.629223
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=FULL/cc-pVDZ
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 3039 2933        
2 A1 1975 1906        
3 A1 1397 1349        
4 B1 1111 1072        
5 B2 3109 3001        
6 B2 941 908        

Unscaled Zero Point Vibrational Energy (zpe) 5786.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 5584.4 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=FULL/cc-pVDZ
ABC
9.36654 1.32208 1.15855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.499
N2 0.000 0.000 0.736
H3 0.000 0.945 -1.079
H4 0.000 -0.945 -1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23451.10921.1092
N21.23452.04652.0465
H31.10922.04651.8899
H41.10922.04651.8899

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 121.578 N2 C1 H4 121.578
H3 C1 H4 116.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability