return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-93.808347
Energy at 298.15K-93.809715
HF Energy-93.463805
Nuclear repulsion energy27.453198
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/TZVP
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 2884        
2 A1 1689 1615        
3 A1 1415 1352        
4 B1 984 941        
5 B2 3087 2951        
6 B2 960 918        

Unscaled Zero Point Vibrational Energy (zpe) 5575.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5330.2 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/TZVP
ABC
9.55197 1.29493 1.14034

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.508
N2 0.000 0.000 0.744
H3 0.000 0.936 -1.078
H4 0.000 -0.936 -1.078

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.25171.09541.0954
N21.25172.04762.0476
H31.09542.04761.8714
H41.09542.04761.8714

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 121.326 N2 C1 H4 121.326
H3 C1 H4 117.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability