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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-93.583008
Energy at 298.15K-93.584382
HF Energy-93.392442
Nuclear repulsion energy26.906158
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/6-31G
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 3014 2904 0.01      
2 A1 1606 1548 4.26      
3 A1 1431 1379 6.45      
4 B1 999 962 46.06      
5 B2 3082 2970 20.59      
6 B2 996 959 7.28      

Unscaled Zero Point Vibrational Energy (zpe) 5563.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5361.3 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/6-31G
ABC
9.54381 1.23194 1.09110

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.522
N2 0.000 0.000 0.762
H3 0.000 0.936 -1.102
H4 0.000 -0.936 -1.102

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28451.10091.1009
N21.28452.08572.0857
H31.10092.08571.8722
H41.10092.08571.8722

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 121.753 N2 C1 H4 121.753
H3 C1 H4 116.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability