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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-93.752764
Energy at 298.15K-93.754121
HF Energy-93.446332
Nuclear repulsion energy27.123895
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(T)/aug-cc-pVDZ
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 2998 2886        
2 A1 1665 1602        
3 A1 1372 1320        
4 B1 965 929        
5 B2 3078 2962        
6 B2 931 896        

Unscaled Zero Point Vibrational Energy (zpe) 5504.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5297.7 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(T)/aug-cc-pVDZ
ABC
9.28050 1.26523 1.11344

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.515
N2 0.000 0.000 0.752
H3 0.000 0.949 -1.086
H4 0.000 -0.949 -1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26761.10781.1078
N21.26762.06922.0692
H31.10782.06921.8986
H41.10782.06921.8986

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 121.027 N2 C1 H4 121.027
H3 C1 H4 117.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability