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

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-93.761639
Energy at 298.15K-93.763014
HF Energy-93.463858
Nuclear repulsion energy27.503607
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/TZVP
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 3047 2908 0.13      
2 A1 1710 1632 1.44      
3 A1 1427 1362 9.66      
4 B1 1001 955 34.49      
5 B2 3117 2974 12.78      
6 B2 973 929 9.16      

Unscaled Zero Point Vibrational Energy (zpe) 5636.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5379.9 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/TZVP
ABC
9.56753 1.30022 1.14466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.507
N2 0.000 0.000 0.742
H3 0.000 0.935 -1.075
H4 0.000 -0.935 -1.075

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.24941.09381.0938
N21.24942.04342.0434
H31.09382.04341.8699
H41.09382.04341.8699

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 121.264 N2 C1 H4 121.264
H3 C1 H4 117.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability