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

using model chemistry: HF/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/Sadlej_pVTZ
 hartrees
Energy at 0K-188.828112
Energy at 298.15K-188.830915
HF Energy-188.828112
Nuclear repulsion energy71.324158
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 HF/Sadlej_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' 4094 3738 112.70      
2 A' 3252 2969 38.16      
3 A' 2001 1827 502.45      
4 A' 1520 1388 10.29      
5 A' 1430 1305 17.48      
6 A' 1265 1155 294.09      
7 A' 693 633 58.19      
8 A" 1194 1090 0.09      
9 A" 695 635 169.32      

Unscaled Zero Point Vibrational Energy (zpe) 8072.2 cm-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 7369.9 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 HF/Sadlej_pVTZ
ABC
2.66232 0.41578 0.35962

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Sadlej_pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 -1.012 -0.434 0.000
O3 1.141 0.108 0.000
H4 -0.362 1.445 0.000
H5 -0.668 -1.320 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32071.18111.09231.8587
O21.32072.22001.98840.9505
O31.18112.22002.01122.3047
H41.09231.98842.01122.7820
H51.85870.95052.30472.7820

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 108.758 O2 C1 O3 124.993
O2 C1 H4 110.629 O3 C1 H4 124.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.184      
2 O -0.082      
3 O -0.473      
4 H -0.416      
5 H -0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.734 -0.169 0.000 1.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.491 -0.088 0.000
y -0.088 -12.510 0.000
z 0.000 0.000 -16.908
Traceless
 xyz
x -7.782 -0.088 0.000
y -0.088 7.190 0.000
z 0.000 0.000 0.592
Polar
3z2-r21.184
x2-y2-9.981
xy-0.088
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.521 0.005 0.000
y 0.005 3.059 0.000
z 0.000 0.000 2.165


<r2> (average value of r2) Å2
<r2> 36.450
(<r2>)1/2 6.037