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

using model chemistry: MP3/Def2TZVPP

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 MP3/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at MP3/Def2TZVPP
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3/Def2TZVPP
 hartrees
Energy at 0K-189.469668
Energy at 298.15K 
HF Energy-188.843856
Nuclear repulsion energy70.449597
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 MP3/Def2TZVPP
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' 3933 3933 82.80      
2 A' 3061 3061 62.96      
3 A' 1940 1940 309.32      
4 A' 1465 1465 1.12      
5 A' 1329 1329 334.34      
6 A' 1160 1160 46.80      
7 A' 682 682 10.55      
8 A" 1069 1069 0.08      
9 A" 511 511 89.49      

Unscaled Zero Point Vibrational Energy (zpe) 7575.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7575.1 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 MP3/Def2TZVPP
ABC
2.94559 0.39463 0.34800

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.623 0.000
O3 1.170 0.197 0.000
H4 -0.459 1.379 0.000
H5 -1.777 -0.262 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34351.18501.09691.8901
O21.34352.21862.04800.9564
O31.18502.21862.01262.9827
H41.09692.04802.01262.1047
H51.89010.95642.98272.1047

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 109.380 O2 C1 O3 122.551
O2 C1 H4 113.730 O3 C1 H4 123.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability