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

using model chemistry: QCISD(T)/daug-cc-pVTZ

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-189.513791
Energy at 298.15K 
HF Energy-188.836277
Nuclear repulsion energy69.795523
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 QCISD(T)/daug-cc-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' 3800 3800        
2 A' 3001 3001        
3 A' 1835 1835        
4 A' 1408 1408        
5 A' 1284 1284        
6 A' 1108 1108        
7 A' 654 654        
8 A" 1023 1023        
9 A" 517 517        

Unscaled Zero Point Vibrational Energy (zpe) 7314.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7314.8 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 QCISD(T)/daug-cc-pVTZ
ABC
2.88183 0.38773 0.34175

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.901 -0.626 0.000
O3 1.182 0.194 0.000
H4 -0.459 1.388 0.000
H5 -1.791 -0.253 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35601.19801.10141.9022
O21.35602.23872.06220.9654
O31.19802.23872.03033.0068
H41.10142.06222.03032.1135
H51.90220.96543.00682.1135

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 108.890 O2 C1 O3 122.334
O2 C1 H4 113.708 O3 C1 H4 123.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability