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

using model chemistry: MP4/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 MP4/daug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP4/daug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-189.357269
Energy at 298.15K 
HF Energy-188.786983
Nuclear repulsion energy69.029224
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 MP4/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' 3755 3755        
2 A' 2996 2996        
3 A' 1773 1773        
4 A' 1385 1385        
5 A' 1270 1270        
6 A' 1073 1073        
7 A' 632 632        
8 A" 996 996        
9 A" 518 518        

Unscaled Zero Point Vibrational Energy (zpe) 7199.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7199.1 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 MP4/daug-cc-pVDZ
ABC
2.81036 0.37938 0.33426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.392 0.000
O2 -0.912 -0.632 0.000
O3 1.196 0.193 0.000
H4 -0.467 1.403 0.000
H5 -1.805 -0.249 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37151.21271.11331.9153
O21.37152.26402.08300.9712
O31.21272.26402.05663.0333
H41.11332.08302.05662.1259
H51.91530.97123.03332.1259

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 108.477 O2 C1 O3 122.228
O2 C1 H4 113.518 O3 C1 H4 124.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability