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

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-93.738174
Energy at 298.15K-93.739530
HF Energy-93.440469
Nuclear repulsion energy27.154402
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)=FULL/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 3017 2906        
2 A1 1686 1624        
3 A1 1376 1326        
4 B1 968 933        
5 B2 3090 2976        
6 B2 931 897        

Unscaled Zero Point Vibrational Energy (zpe) 5534.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5330.4 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 CCSD(T)=FULL/cc-pVDZ
ABC
9.34205 1.26712 1.11578

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.513
N2 0.000 0.000 0.752
H3 0.000 0.946 -1.092
H4 0.000 -0.946 -1.092

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.26471.10911.1091
N21.26472.07202.0720
H31.10912.07201.8923
H41.10912.07201.8923

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 121.449 N2 C1 H4 121.449
H3 C1 H4 117.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability