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

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-93.830438
Energy at 298.15K-93.831798
HF Energy-93.467493
Nuclear repulsion energy27.438564
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)/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 2996 2897        
2 A1 1684 1628        
3 A1 1377 1332        
4 B1 977 945        
5 B2 3062 2960        
6 B2 934 903        

Unscaled Zero Point Vibrational Energy (zpe) 5515.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5332.4 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 QCISD(T)/aug-cc-pVTZ
ABC
9.51902 1.29419 1.13929

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

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 0.744
H3 0.000 0.937 -1.076
H4 0.000 -0.937 -1.076

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25261.09581.0958
N21.25262.04742.0474
H31.09582.04741.8747
H41.09582.04741.8747

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 121.198 N2 C1 H4 121.198
H3 C1 H4 117.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability