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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-93.095044
Energy at 298.15K-93.096417
HF Energy-92.905869
Nuclear repulsion energy27.026515
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/3-21G
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 2989 2897 0.04      
2 A1 1566 1518 6.78      
3 A1 1436 1391 3.76      
4 B1 999 969 45.90      
5 B2 3039 2946 21.29      
6 B2 987 956 5.42      

Unscaled Zero Point Vibrational Energy (zpe) 5508.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5338.3 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 QCISD/3-21G
ABC
9.68979 1.24175 1.10070

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.518
N2 0.000 0.000 0.759
H3 0.000 0.929 -1.104
H4 0.000 -0.929 -1.104

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.27701.09871.0987
N21.27702.08232.0823
H31.09872.08231.8581
H41.09872.08231.8581

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 122.266 N2 C1 H4 122.266
H3 C1 H4 115.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability