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

using model chemistry: B97D3/aug-cc-pVDZ

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 B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-189.690177
Energy at 298.15K-189.692865
HF Energy-189.690177
Nuclear repulsion energy69.499049
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 B97D3/aug-cc-pVDZ
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' 3624 3624 39.43 85.94 0.17 0.30
2 A' 2997 2997 51.50 136.84 0.25 0.40
3 A' 1755 1755 339.91 13.23 0.11 0.21
4 A' 1359 1359 1.41 5.45 0.68 0.81
5 A' 1265 1265 3.54 2.01 0.20 0.34
6 A' 1079 1079 241.49 2.94 0.34 0.50
7 A' 606 606 35.68 3.81 0.33 0.49
8 A" 1012 1012 4.46 1.30 0.75 0.86
9 A" 677 677 124.17 0.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7185.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7185.9 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 B97D3/aug-cc-pVDZ
ABC
2.55464 0.39334 0.34086

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.041 -0.449 0.000
O3 1.172 0.117 0.000
H4 -0.392 1.462 0.000
H5 -0.654 -1.347 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35941.21161.10831.8890
O21.35942.28412.01830.9775
O31.21162.28412.06242.3405
H41.10832.01832.06242.8210
H51.88900.97752.34052.8210

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 106.722 O2 C1 O3 125.244
O2 C1 H4 109.326 O3 C1 H4 125.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.823      
2 O -0.290      
3 O -0.401      
4 H -0.240      
5 H 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.476 -0.286 0.000 1.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.219 -0.042 0.000
y -0.042 -13.089 0.000
z 0.000 0.000 -17.157
Traceless
 xyz
x -7.096 -0.042 0.000
y -0.042 6.599 0.000
z 0.000 0.000 0.497
Polar
3z2-r20.993
x2-y2-9.130
xy-0.042
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.276 0.118 0.000
y 0.118 3.769 0.000
z 0.000 0.000 2.429


<r2> (average value of r2) Å2
<r2> 37.918
(<r2>)1/2 6.158

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-189.684118
Energy at 298.15K 
HF Energy-189.684118
Nuclear repulsion energy69.309089
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 B97D3/aug-cc-pVDZ
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' 3679 3679 32.37 135.51 0.21 0.34
2 A' 2901 2901 92.28 129.85 0.25 0.40
3 A' 1797 1797 272.49 19.78 0.20 0.34
4 A' 1365 1365 0.26 3.76 0.60 0.75
5 A' 1244 1244 264.14 3.45 0.56 0.72
6 A' 1062 1062 65.09 10.74 0.43 0.60
7 A' 631 631 8.59 0.30 0.55 0.71
8 A" 987 987 0.26 1.64 0.75 0.86
9 A" 543 543 75.45 1.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7105.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7105.5 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 B97D3/aug-cc-pVDZ
ABC
2.82794 0.38293 0.33726

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.905 -0.633 0.000
O3 1.189 0.197 0.000
H4 -0.472 1.402 0.000
H5 -1.804 -0.261 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36621.20491.11541.9181
O21.36622.25232.07980.9729
O31.20492.25232.05193.0279
H41.11542.07982.05192.1304
H51.91810.97293.02792.1304

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 109.017 O2 C1 O3 122.210
O2 C1 H4 113.495 O3 C1 H4 124.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.853      
2 O -0.348      
3 O -0.417      
4 H -0.252      
5 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.486 1.474 0.000 3.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.166 -1.160 0.000
y -1.160 -17.590 0.000
z 0.000 0.000 -17.163
Traceless
 xyz
x 1.210 -1.160 0.000
y -1.160 -0.925 0.000
z 0.000 0.000 -0.285
Polar
3z2-r2-0.569
x2-y21.424
xy-1.160
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.852 0.134 0.000
y 0.134 3.477 0.000
z 0.000 0.000 2.440


<r2> (average value of r2) Å2
<r2> 38.402
(<r2>)1/2 6.197