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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-92.325004
Energy at 298.15K-92.326328
HF Energy-92.255348
Nuclear repulsion energy26.657921
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 MP2=FULL/STO-3G
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 3388 3011 21.63      
2 A1 1603 1425 12.12      
3 A1 1286 1143 5.23      
4 B1 1037 922 21.63      
5 B2 3539 3146 0.09      
6 B2 1026 912 8.54      

Unscaled Zero Point Vibrational Energy (zpe) 5939.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5279.4 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 MP2=FULL/STO-3G
ABC
9.45286 1.20639 1.06986

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.529
N2 0.000 0.000 0.770
H3 0.000 0.941 -1.109
H4 0.000 -0.941 -1.109

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29931.10521.1052
N21.29932.10172.1017
H31.10522.10171.8812
H41.10522.10171.8812

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 121.669 N2 C1 H4 121.669
H3 C1 H4 116.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability