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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-189.300636
Energy at 298.15K 
HF Energy-188.770640
Nuclear repulsion energy69.535253
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)/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 A' 3815 3734        
2 A' 2979 2916        
3 A' 1883 1843        
4 A' 1426 1396        
5 A' 1314 1286        
6 A' 1128 1104        
7 A' 655 641        
8 A" 1033 1011        
9 A" 511 500        

Unscaled Zero Point Vibrational Energy (zpe) 7372.2 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7215.9 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)/cc-pVDZ
ABC
2.85726 0.38499 0.33927

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.905 -0.629 0.000
O3 1.187 0.194 0.000
H4 -0.471 1.399 0.000
H5 -1.788 -0.229 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35851.20251.11871.8908
O21.35852.24852.07350.9695
O31.20252.24852.04993.0059
H41.11872.07352.04992.0943
H51.89080.96953.00592.0943

picture of Formic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 107.444 O2 C1 O3 122.685
O2 C1 H4 113.311 O3 C1 H4 124.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability