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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-93.722975
Energy at 298.15K-93.724348
HF Energy-93.435681
Nuclear repulsion energy27.345022
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 QCISD/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 3089 2908 0.16      
2 A1 1720 1619 1.00      
3 A1 1436 1352 7.06      
4 B1 1006 947 29.85      
5 B2 3163 2978 16.27      
6 B2 974 917 8.53      

Unscaled Zero Point Vibrational Energy (zpe) 5693.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5360.1 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 QCISD/6-31G**
ABC
9.63122 1.27962 1.12955

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.512
N2 0.000 0.000 0.748
H3 0.000 0.932 -1.082
H4 0.000 -0.932 -1.082

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25981.09251.0925
N21.25982.05382.0538
H31.09252.05381.8637
H41.09252.05381.8637

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 121.468 N2 C1 H4 121.468
H3 C1 H4 117.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability