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

using model chemistry: wB97X-D/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-38.814649
Energy at 298.15K-38.817374
HF Energy-38.814649
Nuclear repulsion energy39.336936
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/CEP-121G*
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' 3791 3791 45.38 71.62 0.28 0.44
2 A' 3097 3097 55.78 116.25 0.28 0.43
3 A' 1833 1833 396.55 7.74 0.18 0.31
4 A' 1422 1422 5.33 9.29 0.60 0.75
5 A' 1321 1321 7.34 0.68 0.51 0.68
6 A' 1158 1158 279.70 3.05 0.19 0.32
7 A' 627 627 51.77 3.86 0.54 0.70
8 A" 1065 1065 2.58 1.76 0.75 0.86
9 A" 696 696 170.03 1.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7505.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7505.0 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 wB97X-D/CEP-121G*
ABC
2.55845 0.39959 0.34561

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.035 -0.441 0.000
O3 1.164 0.106 0.000
H4 -0.377 1.459 0.000
H5 -0.652 -1.334 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35041.20701.09991.8766
O21.35042.26662.01120.9718
O31.20702.26662.05022.3177
H41.09992.01122.05022.8067
H51.87660.97182.31772.8067

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 106.682 O2 C1 O3 124.724
O2 C1 H4 109.911 O3 C1 H4 125.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.154      
2 O -0.426      
3 O -0.309      
4 H 0.152      
5 H 0.428      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.469 -0.329 0.000 1.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.192 -0.094 0.000
y -0.094 -12.313 0.000
z 0.000 0.000 -16.876
Traceless
 xyz
x -7.597 -0.094 0.000
y -0.094 7.221 0.000
z 0.000 0.000 0.376
Polar
3z2-r20.752
x2-y2-9.878
xy-0.094
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.362 0.014 0.000
y 0.014 2.942 0.000
z 0.000 0.000 1.648


<r2> (average value of r2) Å2
<r2> 31.696
(<r2>)1/2 5.630

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-38.806013
Energy at 298.15K 
HF Energy-38.806013
Nuclear repulsion energy39.129700
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/CEP-121G*
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' 3850 3850 41.32 96.50 0.29 0.45
2 A' 2988 2988 111.13 113.52 0.28 0.44
3 A' 1877 1877 321.35 10.81 0.16 0.27
4 A' 1444 1444 3.24 7.60 0.66 0.79
5 A' 1301 1301 360.51 3.74 0.63 0.77
6 A' 1126 1126 43.77 7.59 0.39 0.56
7 A' 660 660 11.11 0.91 0.64 0.78
8 A" 1042 1042 0.07 1.80 0.75 0.86
9 A" 524 524 109.12 1.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7405.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7405.5 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/CEP-121G*
ABC
2.87886 0.38597 0.34034

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.902 -0.628 0.000
O3 1.184 0.197 0.000
H4 -0.463 1.394 0.000
H5 -1.797 -0.263 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35761.19961.10861.9112
O21.35762.24332.06890.9669
O31.19962.24332.03683.0169
H41.10862.06892.03682.1273
H51.91120.96693.01692.1273

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 109.465 O2 C1 O3 122.506
O2 C1 H4 113.665 O3 C1 H4 123.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 O -0.412      
3 O -0.271      
4 H 0.119      
5 H 0.427      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.839 1.746 0.000 4.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.287 -1.377 0.000
y -1.377 -17.323 0.000
z 0.000 0.000 -16.886
Traceless
 xyz
x 1.818 -1.377 0.000
y -1.377 -1.237 0.000
z 0.000 0.000 -0.581
Polar
3z2-r2-1.162
x2-y22.036
xy-1.377
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.897 0.067 0.000
y 0.067 2.560 0.000
z 0.000 0.000 1.634


<r2> (average value of r2) Å2
<r2> 32.255
(<r2>)1/2 5.679