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: QCISD(TQ)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(TQ)/6-31+G**
 hartrees
Energy at 0K-189.300864
Energy at 298.15K-189.303570
HF Energy-188.773931
Nuclear repulsion energy69.675156
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(TQ)/6-31+G**
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' 3787 3787        
2 A' 3164 3164        
3 A' 1819 1819        
4 A' 1429 1429        
5 A' 1315 1315        
6 A' 1138 1138        
7 A' 622 622        
8 A" 1050 1050        
9 A" 669 669        

Unscaled Zero Point Vibrational Energy (zpe) 7496.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7496.2 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 QCISD(TQ)/6-31+G**
ABC
2.56281 0.39554 0.34266

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.041 -0.440 0.000
O3 1.170 0.106 0.000
H4 -0.369 1.455 0.000
H5 -0.665 -1.337 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35431.21351.09281.8845
O21.35432.27792.01020.9726
O31.21352.27792.04712.3348
H41.09282.01022.04712.8073
H51.88450.97262.33482.8073

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 107.025 O2 C1 O3 124.934
O2 C1 H4 110.002 O3 C1 H4 125.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability