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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-93.783331
Energy at 298.15K-93.784726
HF Energy-93.466118
Nuclear repulsion energy28.094873
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/aug-cc-pVTZ
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 3056 2912 0.41      
2 A1 2137 2036 34.12      
3 A1 1410 1344 24.98      
4 B1 1158 1104 30.74      
5 B2 3126 2978 4.19      
6 B2 947 902 10.65      

Unscaled Zero Point Vibrational Energy (zpe) 5916.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5637.8 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 MP2/aug-cc-pVTZ
ABC
9.56165 1.37107 1.19913

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.491
N2 0.000 0.000 0.723
H3 0.000 0.935 -1.056
H4 0.000 -0.935 -1.056

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.21341.09301.0930
N21.21342.00992.0099
H31.09302.00991.8705
H41.09302.00991.8705

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 121.166 N2 C1 H4 121.166
H3 C1 H4 117.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability