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

using model chemistry: QCISD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-93.773774
Energy at 298.15K-93.775140
HF Energy-93.463775
Nuclear repulsion energy27.410470
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(T)/TZVP
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 3016 2905        
2 A1 1680 1618        
3 A1 1411 1360        
4 B1 977 941        
5 B2 3083 2970        
6 B2 956 921        

Unscaled Zero Point Vibrational Energy (zpe) 5561.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5356.8 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(T)/TZVP
ABC
9.53944 1.29020 1.13649

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

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 0.745
H3 0.000 0.936 -1.079
H4 0.000 -0.936 -1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25411.09631.0963
N21.25412.05062.0506
H31.09632.05061.8727
H41.09632.05061.8727

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 121.340 N2 C1 H4 121.340
H3 C1 H4 117.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability