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

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-189.714847
Energy at 298.15K-189.717587
HF Energy-189.714847
Nuclear repulsion energy70.507829
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 wB97X-D/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' 3828 3828 59.66 61.70 0.27 0.42
2 A' 3068 3068 49.20 92.90 0.28 0.44
3 A' 1885 1885 322.88 6.48 0.19 0.32
4 A' 1424 1424 4.61 7.71 0.62 0.76
5 A' 1339 1339 16.04 1.20 0.25 0.40
6 A' 1165 1165 229.05 1.97 0.15 0.26
7 A' 639 639 49.46 3.30 0.50 0.67
8 A" 1078 1078 0.53 1.90 0.75 0.86
9 A" 700 700 139.15 1.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7562.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7562.5 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 wB97X-D/6-31G(2df,p)
ABC
2.61386 0.40592 0.35136

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.026 -0.439 0.000
O3 1.155 0.110 0.000
H4 -0.383 1.449 0.000
H5 -0.648 -1.328 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33701.19541.09941.8630
O21.33702.24851.99430.9660
O31.19542.24852.03942.3061
H41.09941.99432.03942.7897
H51.86300.96602.30612.7897

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 106.886 O2 C1 O3 125.133
O2 C1 H4 109.495 O3 C1 H4 125.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.192      
2 O -0.355      
3 O -0.305      
4 H 0.139      
5 H 0.328      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.452 -0.378 0.000 1.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.208 -0.078 0.000
y -0.078 -12.439 0.000
z 0.000 0.000 -16.461
Traceless
 xyz
x -6.758 -0.078 0.000
y -0.078 6.395 0.000
z 0.000 0.000 0.363
Polar
3z2-r20.725
x2-y2-8.769
xy-0.078
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.170 0.063 0.000
y 0.063 2.952 0.000
z 0.000 0.000 1.669


<r2> (average value of r2) Å2
<r2> 36.637
(<r2>)1/2 6.053

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-189.707716
Energy at 298.15K 
HF Energy-189.707716
Nuclear repulsion energy70.286938
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 wB97X-D/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' 3896 3896 65.22 74.70 0.28 0.43
2 A' 2973 2973 82.84 83.84 0.28 0.44
3 A' 1927 1927 275.96 7.44 0.18 0.30
4 A' 1446 1446 1.89 7.11 0.60 0.75
5 A' 1304 1304 322.14 2.00 0.65 0.79
6 A' 1157 1157 23.23 7.40 0.34 0.50
7 A' 673 673 8.66 0.72 0.58 0.73
8 A" 1061 1061 0.61 2.13 0.75 0.86
9 A" 537 537 86.18 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7487.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7487.1 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 wB97X-D/6-31G(2df,p)
ABC
2.93122 0.39320 0.34669

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.893 -0.621 0.000
O3 1.174 0.194 0.000
H4 -0.466 1.386 0.000
H5 -1.785 -0.263 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34241.18921.10681.8975
O21.34242.22212.05130.9606
O31.18922.22212.02722.9941
H41.10682.05132.02722.1114
H51.89750.96062.99412.1114

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 109.851 O2 C1 O3 122.626
O2 C1 H4 113.416 O3 C1 H4 123.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.185      
2 O -0.354      
3 O -0.269      
4 H 0.106      
5 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.562 1.423 0.000 3.836
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.139 -1.161 0.000
y -1.161 -16.863 0.000
z 0.000 0.000 -16.484
Traceless
 xyz
x 1.535 -1.161 0.000
y -1.161 -1.052 0.000
z 0.000 0.000 -0.483
Polar
3z2-r2-0.967
x2-y21.724
xy-1.161
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.687 0.086 0.000
y 0.086 2.566 0.000
z 0.000 0.000 1.669


<r2> (average value of r2) Å2
<r2> 37.155
(<r2>)1/2 6.095