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All results from a given calculation for HCOO (formate neutral radical)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-188.574683
Energy at 298.15K-188.575885
HF Energy-188.128315
Nuclear repulsion energy62.134505
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 CCD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3034 2872 34.89      
2 A' 1869 1769 242.28      
3 A' 1407 1332 10.34      
4 A' 1090 1031 93.66      
5 A' 540 511 40.54      
6 A" 1031 976 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 4485.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4245.5 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 CCD/6-31G*
ABC
3.21226 0.41286 0.36584

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.363 0.000
H2 -0.324 1.422 0.000
O3 1.133 -0.036 0.000
O4 -1.093 -0.414 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10751.20131.3409
H21.10752.06141.9905
O31.20132.06142.2578
O41.34091.99052.2578

picture of formate neutral radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 126.408 H2 C1 O4 108.402
O3 C1 O4 125.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability