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: MP4=FULL/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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.855855
Energy at 298.15K-93.857247
HF Energy-93.466578
Nuclear repulsion energy28.008432
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=FULL/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 3041 2948        
2 A1 2059 1996        
3 A1 1410 1367        
4 B1 1128 1094        
5 B2 3070 2975        
6 B2 950 921        

Unscaled Zero Point Vibrational Energy (zpe) 5829.1 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 5650.2 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 MP4=FULL/aug-cc-pVTZ
ABC
9.61037 1.35898 1.19062

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.493
N2 0.000 0.000 0.726
H3 0.000 0.933 -1.061
H4 0.000 -0.933 -1.061

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.21891.09201.0920
N21.21892.01552.0155
H31.09202.01551.8657
H41.09202.01551.8657

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 121.321 N2 C1 H4 121.321
H3 C1 H4 117.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability