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

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-93.704835
Energy at 298.15K-93.706229
HF Energy-93.445317
Nuclear repulsion energy27.797056
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 MP2/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 3058 2933 0.25      
2 A1 2063 1978 20.41      
3 A1 1404 1347 24.21      
4 B1 1154 1107 32.07      
5 B2 3141 3012 5.84      
6 B2 946 907 11.74      

Unscaled Zero Point Vibrational Energy (zpe) 5883.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5642.0 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 MP2/aug-cc-pVDZ
ABC
9.34461 1.34265 1.17397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.496
N2 0.000 0.000 0.730
H3 0.000 0.946 -1.066
H4 0.000 -0.946 -1.066

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22661.10451.1045
N21.22662.03052.0305
H31.10452.03051.8921
H41.10452.03051.8921

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 121.071 N2 C1 H4 121.071
H3 C1 H4 117.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability