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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-93.705169
Energy at 298.15K-93.706562
HF Energy-93.431019
Nuclear repulsion energy27.734550
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 MP4/6-31G*
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 3050 2912        
2 A1 1992 1902        
3 A1 1440 1375        
4 B1 1129 1078        
5 B2 3110 2969        
6 B2 975 930        

Unscaled Zero Point Vibrational Energy (zpe) 5847.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5583.5 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 MP4/6-31G*
ABC
9.55410 1.32853 1.16635

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.497
N2 0.000 0.000 0.734
H3 0.000 0.936 -1.077
H4 0.000 -0.936 -1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.23151.10041.1004
N21.23152.03822.0382
H31.10042.03821.8712
H41.10042.03821.8712

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 121.761 N2 C1 H4 121.761
H3 C1 H4 116.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability