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

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-189.668050
Energy at 298.15K-189.670778
HF Energy-188.841883
Nuclear repulsion energy70.265155
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 CCSD(T)=FULL/cc-pCVTZ
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' 3764 3637        
2 A' 3091 2987        
3 A' 1829 1768        
4 A' 1418 1370        
5 A' 1329 1284        
6 A' 1140 1102        
7 A' 631 610        
8 A" 1064 1028        
9 A" 677 654        

Unscaled Zero Point Vibrational Energy (zpe) 7470.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7219.1 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 CCSD(T)=FULL/cc-pCVTZ
ABC
2.60261 0.40257 0.34864

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.031 -0.441 0.000
O3 1.159 0.110 0.000
H4 -0.377 1.448 0.000
H5 -0.643 -1.328 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34461.19971.09361.8633
O21.34462.25831.99970.9675
O31.19972.25832.03642.3049
H41.09361.99972.03642.7883
H51.86330.96752.30492.7883

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 106.248 O2 C1 O3 125.051
O2 C1 H4 109.772 O3 C1 H4 125.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability