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

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-188.785953
Energy at 298.15K-188.788756
HF Energy-188.785953
Nuclear repulsion energy71.512228
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 4102 3715 101.04 48.18 0.27 0.43
2 A' 3239 2933 50.84 78.79 0.27 0.42
3 A' 2021 1830 436.70 7.40 0.20 0.33
4 A' 1538 1392 11.94 5.84 0.60 0.75
5 A' 1433 1298 19.48 0.95 0.31 0.47
6 A' 1260 1141 278.40 1.81 0.07 0.14
7 A' 695 629 59.84 2.65 0.49 0.66
8 A" 1200 1086 1.11 1.66 0.75 0.86
9 A" 706 639 170.34 0.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8096.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 7331.4 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/6-31G(2df,p)
ABC
2.68238 0.41746 0.36124

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 -1.008 -0.439 0.000
O3 1.137 0.114 0.000
H4 -0.372 1.435 0.000
H5 -0.660 -1.320 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32021.17591.08721.8550
O21.32022.21531.97930.9471
O31.17592.21532.00552.2994
H41.08721.97932.00552.7703
H51.85500.94712.29942.7703

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 108.685 O2 C1 O3 125.024
O2 C1 H4 110.230 O3 C1 H4 124.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.356      
2 O -0.465      
3 O -0.395      
4 H 0.151      
5 H 0.353      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.608 -0.239 0.000 1.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.790 -0.163 0.000
y -0.163 -12.279 0.000
z 0.000 0.000 -16.465
Traceless
 xyz
x -7.418 -0.163 0.000
y -0.163 6.849 0.000
z 0.000 0.000 0.569
Polar
3z2-r21.138
x2-y2-9.511
xy-0.163
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.910 0.002 0.000
y 0.002 2.657 0.000
z 0.000 0.000 1.602


<r2> (average value of r2) Å2
<r2> 36.043
(<r2>)1/2 6.004

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-188.777753
Energy at 298.15K 
HF Energy-188.777753
Nuclear repulsion energy71.286836
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 4173 3779 107.32 54.96 0.27 0.43
2 A' 3159 2860 79.80 71.05 0.27 0.43
3 A' 2065 1869 376.53 8.55 0.17 0.30
4 A' 1562 1415 5.11 5.42 0.62 0.76
5 A' 1414 1280 393.09 1.65 0.60 0.75
6 A' 1231 1114 31.52 5.56 0.24 0.39
7 A' 727 658 10.97 0.68 0.54 0.70
8 A" 1184 1072 5.12 1.80 0.75 0.86
9 A" 520 471 100.57 0.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8017.2 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 7259.6 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/6-31G(2df,p)
ABC
3.04386 0.40299 0.35587

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.375 0.000
O2 -0.879 -0.617 0.000
O3 1.157 0.201 0.000
H4 -0.459 1.368 0.000
H5 -1.763 -0.292 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32541.16991.09361.8850
O21.32542.19392.02850.9418
O31.16992.19391.99322.9611
H41.09362.02851.99322.1106
H51.88500.94182.96112.1106

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 111.365 O2 C1 O3 122.973
O2 C1 H4 113.633 O3 C1 H4 123.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.350      
2 O -0.464      
3 O -0.360      
4 H 0.119      
5 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.835 1.621 0.000 4.163
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.483 -1.298 0.000
y -1.298 -16.932 0.000
z 0.000 0.000 -16.489
Traceless
 xyz
x 1.227 -1.298 0.000
y -1.298 -0.946 0.000
z 0.000 0.000 -0.282
Polar
3z2-r2-0.563
x2-y21.449
xy-1.298
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.342 0.040 0.000
y 0.040 2.331 0.000
z 0.000 0.000 1.604


<r2> (average value of r2) Å2
<r2> 36.555
(<r2>)1/2 6.046