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

using model chemistry: TPSSh/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at TPSSh/aug-cc-pVDZ
 hartrees
Energy at 0K-94.001926
Energy at 298.15K-94.003285
HF Energy-94.001926
Nuclear repulsion energy27.373363
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 TPSSh/aug-cc-pVDZ
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 2971 2874 0.65      
2 A1 1699 1643 1.08      
3 A1 1375 1330 14.81      
4 B1 989 956 36.26      
5 B2 3037 2938 12.65      
6 B2 920 890 9.04      

Unscaled Zero Point Vibrational Energy (zpe) 5494.8 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 5315.1 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 TPSSh/aug-cc-pVDZ
ABC
9.39893 1.29069 1.13485

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.508
N2 0.000 0.000 0.745
H3 0.000 0.943 -1.083
H4 0.000 -0.943 -1.083

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25271.10471.1047
N21.25272.05672.0567
H31.10472.05671.8866
H41.10472.05671.8866

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 121.361 N2 C1 H4 121.361
H3 C1 H4 117.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability