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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-188.596328
Energy at 298.15K-188.597158
HF Energy-188.121947
Nuclear repulsion energy62.714338
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)/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' 3079 2963        
2 A' 1557 1498        
3 A' 1332 1282        
4 A' 1180 1135        
5 A' 194 186        
6 A" 997 960        

Unscaled Zero Point Vibrational Energy (zpe) 4169.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4011.4 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)/6-31G*
ABC
2.61053 0.45430 0.38696

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
H2 -0.161 1.513 0.000
O3 1.083 -0.159 0.000
O4 -1.062 -0.347 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10211.22891.3123
H21.10212.08372.0674
O31.22892.08372.1533
O41.31232.06742.1533

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 126.647 H2 C1 O4 117.543
O3 C1 O4 115.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability