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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-189.274210
Energy at 298.15K 
HF Energy-188.791078
Nuclear repulsion energy70.100599
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 CISD/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' 3957 3957 86.89      
2 A' 3116 3116 60.86      
3 A' 1925 1925 340.46      
4 A' 1463 1463 1.18      
5 A' 1342 1342 335.83      
6 A' 1154 1154 53.59      
7 A' 678 678 10.26      
8 A" 1079 1079 0.07      
9 A" 516 516 88.94      

Unscaled Zero Point Vibrational Energy (zpe) 7615.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7615.0 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 CISD/daug-cc-pVDZ
ABC
2.91219 0.39087 0.34462

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.897 -0.623 0.000
O3 1.177 0.194 0.000
H4 -0.458 1.388 0.000
H5 -1.786 -0.267 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34911.19231.10311.9008
O21.34912.22902.05890.9581
O31.19232.22902.02462.9984
H41.10312.05892.02462.1217
H51.90080.95812.99842.1217

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 109.788 O2 C1 O3 122.460
O2 C1 H4 113.820 O3 C1 H4 123.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability