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

using model chemistry: MP2=FULL/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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-93.710025
Energy at 298.15K-93.711419
HF Energy-93.445293
Nuclear repulsion energy27.814177
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=FULL/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 3063 2969 0.25      
2 A1 2068 2005 20.91      
3 A1 1405 1362 24.34      
4 B1 1154 1119 32.11      
5 B2 3146 3049 5.69      
6 B2 947 918 11.63      

Unscaled Zero Point Vibrational Energy (zpe) 5891.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5710.2 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 MP2=FULL/aug-cc-pVDZ
ABC
9.36087 1.34414 1.17537

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 0.945 -1.066
H4 0.000 -0.945 -1.066

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.22591.10361.1036
N21.22592.02922.0292
H31.10362.02921.8904
H41.10362.02921.8904

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 121.075 N2 C1 H4 121.075
H3 C1 H4 117.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability