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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-93.725588
Energy at 298.15K-93.726950
HF Energy-93.440528
Nuclear repulsion energy27.184229
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/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 3032 2909 0.03      
2 A1 1700 1631 1.23      
3 A1 1385 1328 9.73      
4 B1 981 941 29.98      
5 B2 3104 2978 13.86      
6 B2 941 903 8.97      

Unscaled Zero Point Vibrational Energy (zpe) 5570.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5344.8 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/cc-pVDZ
ABC
9.34664 1.27035 1.11835

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.512
N2 0.000 0.000 0.751
H3 0.000 0.946 -1.090
H4 0.000 -0.946 -1.090

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26311.10841.1084
N21.26312.06972.0697
H31.10842.06971.8919
H41.10842.06971.8919

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 121.414 N2 C1 H4 121.414
H3 C1 H4 117.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability