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

using model chemistry: CCSD/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-189.329493
Energy at 298.15K 
HF Energy-188.799709
Nuclear repulsion energy70.064059
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/6-311G*
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' 3846 3667 38.72      
2 A' 3007 2867 88.72      
3 A' 1919 1830 268.09      
4 A' 1468 1400 2.52      
5 A' 1339 1276 342.86      
6 A' 1144 1091 48.54      
7 A' 675 644 11.71      
8 A" 1055 1005 0.76      
9 A" 518 494 115.49      

Unscaled Zero Point Vibrational Energy (zpe) 7484.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7136.7 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/6-311G*
ABC
2.92394 0.38991 0.34404

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.896 -0.627 0.000
O3 1.177 0.200 0.000
H4 -0.461 1.388 0.000
H5 -1.788 -0.269 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34981.19121.10631.9027
O21.34982.23182.06170.9610
O31.19122.23182.02393.0016
H41.10632.06172.02392.1228
H51.90270.96103.00162.1228

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 109.705 O2 C1 O3 122.755
O2 C1 H4 113.787 O3 C1 H4 123.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability