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

using model chemistry: QCISD(TQ)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-189.308957
Energy at 298.15K-189.311686
HF Energy-188.779838
Nuclear repulsion energy69.788355
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)/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' 3744 3744        
2 A' 3087 3087        
3 A' 1853 1853        
4 A' 1419 1419        
5 A' 1338 1338        
6 A' 1149 1149        
7 A' 631 631        
8 A" 1055 1055        
9 A" 690 690        

Unscaled Zero Point Vibrational Energy (zpe) 7483.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7483.0 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 QCISD(TQ)/cc-pVDZ
ABC
2.56707 0.39737 0.34410

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.039 -0.443 0.000
O3 1.167 0.110 0.000
H4 -0.388 1.463 0.000
H5 -0.632 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35241.20791.11031.8627
O21.35242.27412.01380.9756
O31.20792.27412.06112.3039
H41.11032.01382.06112.8030
H51.86270.97562.30392.8030

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 105.129 O2 C1 O3 125.209
O2 C1 H4 109.318 O3 C1 H4 125.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability