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

using model chemistry: MP2/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/Sadlej_pVTZ
 hartrees
Energy at 0K-189.346635
Energy at 298.15K-189.349355
HF Energy-188.823944
Nuclear repulsion energy69.640985
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 MP2/Sadlej_pVTZ
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' 3728 3587 73.11      
2 A' 3100 2983 32.51      
3 A' 1793 1725 334.33      
4 A' 1397 1344 1.26      
5 A' 1305 1255 12.13      
6 A' 1130 1087 263.04      
7 A' 620 597 41.02      
8 A" 1061 1021 4.73      
9 A" 682 656 130.79      

Unscaled Zero Point Vibrational Energy (zpe) 7408.0 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7127.2 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/Sadlej_pVTZ
ABC
2.55388 0.39588 0.34275

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Sadlej_pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
O2 -1.042 -0.438 0.000
O3 1.171 0.103 0.000
H4 -0.377 1.464 0.000
H5 -0.649 -1.333 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35251.21371.10651.8728
O21.35252.27802.01520.9775
O31.21372.27802.06092.3179
H41.10652.01522.06092.8103
H51.87280.97752.31792.8103

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 105.862 O2 C1 O3 125.087
O2 C1 H4 109.666 O3 C1 H4 125.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability