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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-93.836711
Energy at 298.15K-93.838092
HF Energy-93.466285
Nuclear repulsion energy27.652333
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 CCSD=FULL/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 3056 2898 0.06      
2 A1 1739 1649 1.17      
3 A1 1417 1344 13.26      
4 B1 1036 982 32.04      
5 B2 3105 2944 8.74      
6 B2 971 920 9.63      

Unscaled Zero Point Vibrational Energy (zpe) 5661.7 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5367.9 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 CCSD=FULL/cc-pVTZ
ABC
9.64549 1.31511 1.15732

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.505
N2 0.000 0.000 0.738
H3 0.000 0.931 -1.068
H4 0.000 -0.931 -1.068

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24251.08841.0884
N21.24252.03192.0319
H31.08842.03191.8623
H41.08842.03191.8623

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 121.179 N2 C1 H4 121.179
H3 C1 H4 117.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability