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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.863391
Energy at 298.15K-93.864757
HF Energy-93.467621
Nuclear repulsion energy27.583819
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(T)=FULL/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 3026 2916        
2 A1 1717 1654        
3 A1 1391 1340        
4 B1 992 956        
5 B2 3057 2946        
6 B2 940 906        

Unscaled Zero Point Vibrational Energy (zpe) 5561.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5359.4 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
9.60395 1.30851 1.15161

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.506
N2 0.000 0.000 0.740
H3 0.000 0.933 -1.072
H4 0.000 -0.933 -1.072

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24541.09141.0914
N21.24542.03762.0376
H31.09142.03761.8664
H41.09142.03761.8664

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 121.236 N2 C1 H4 121.236
H3 C1 H4 117.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability