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All results from a given calculation for HCOOH (Formic acid)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-189.660392
Energy at 298.15K 
HF Energy-188.857274
Nuclear repulsion energy70.402853
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)=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVQZ
ABC
2.60347 0.40469 0.35025

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.029 -0.439 0.000
O3 1.156 0.107 0.000
H4 -0.371 1.448 0.000
H5 -0.650 -1.327 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34081.19811.09191.8658
O21.34082.25201.99840.9660
O31.19812.25202.03232.3069
H41.09191.99842.03232.7899
H51.86580.96602.30692.7899

picture of Formic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 106.840 O2 C1 O3 124.906
O2 C1 H4 110.046 O3 C1 H4 125.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability