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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-189.352577
Energy at 298.15K 
HF Energy-188.788029
Nuclear repulsion energy69.240736
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)/daug-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' 3776 3776        
2 A' 3007 3007        
3 A' 1818 1818        
4 A' 1400 1400        
5 A' 1288 1288        
6 A' 1090 1090        
7 A' 643 643        
8 A" 1008 1008        
9 A" 509 509        

Unscaled Zero Point Vibrational Energy (zpe) 7268.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7268.8 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)/daug-cc-pVDZ
ABC
2.82691 0.38177 0.33635

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.908 -0.632 0.000
O3 1.191 0.195 0.000
H4 -0.464 1.402 0.000
H5 -1.801 -0.254 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36791.20751.11221.9132
O21.36792.25652.08140.9697
O31.20752.25652.04893.0261
H41.11222.08142.04892.1279
H51.91320.96973.02612.1279

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 108.659 O2 C1 O3 122.248
O2 C1 H4 113.721 O3 C1 H4 124.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability