return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3MP2
 hartrees
Energy at 0K-189.536642
Energy at 298.15K-189.532504
HF Energy-188.762310
Nuclear repulsion energy71.291522
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 HF/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' 4041 3807 105.39 54.80 0.30 0.47
2 A' 3319 3127 54.71 84.84 0.27 0.42
3 A' 2035 1917 463.77 7.11 0.26 0.41
4 A' 1552 1463 14.12 7.09 0.62 0.76
5 A' 1440 1356 21.43 0.73 0.49 0.66
6 A' 1274 1201 298.46 2.09 0.12 0.21
7 A' 692 652 66.70 3.17 0.61 0.76
8 A" 1193 1124 1.78 2.35 0.75 0.86
9 A" 716 674 203.83 1.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8130.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7660.6 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 MP2=FULL/6-31G*
ABC
2.57251 0.39653 0.34357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 -1.041 -0.437 0.000
O3 1.170 0.105 0.000
H4 -0.379 1.452 0.000
H5 -0.651 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35041.21241.09611.8757
O21.35042.27602.00150.9800
O31.21242.27602.05272.3214
H41.09612.00152.05272.8010
H51.87570.98002.32142.8010

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 108.716 O2 C1 O3 124.868
O2 C1 H4 110.397 O3 C1 H4 124.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability