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

using model chemistry: wB97X-D/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-189.794332
Energy at 298.15K-189.797064
HF Energy-189.794332
Nuclear repulsion energy70.603793
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/aug-cc-pVQZ
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' 3817 3817 66.36 68.14 0.17 0.28
2 A' 3074 3074 40.74 110.64 0.24 0.39
3 A' 1850 1850 389.25 13.56 0.10 0.18
4 A' 1414 1414 3.37 4.43 0.58 0.74
5 A' 1322 1322 16.41 2.37 0.21 0.34
6 A' 1155 1155 258.06 2.21 0.22 0.36
7 A' 641 641 45.89 2.80 0.30 0.46
8 A" 1069 1069 1.70 0.99 0.75 0.86
9 A" 681 681 139.72 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7512.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7512.0 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/aug-cc-pVQZ
ABC
2.61968 0.40697 0.35225

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.024 -0.439 0.000
O3 1.153 0.111 0.000
H4 -0.374 1.448 0.000
H5 -0.657 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33581.19311.09551.8691
O21.33582.24491.99630.9640
O31.19312.24492.03012.3140
H41.09551.99632.03012.7937
H51.86910.96402.31402.7937

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 107.627 O2 C1 O3 125.068
O2 C1 H4 109.989 O3 C1 H4 124.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.407      
2 O -0.529      
3 O -0.507      
4 H 0.306      
5 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.558 -0.281 0.000 1.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.030 -0.026 0.000
y -0.026 -12.734 0.000
z 0.000 0.000 -16.970
Traceless
 xyz
x -7.177 -0.026 0.000
y -0.026 6.766 0.000
z 0.000 0.000 0.412
Polar
3z2-r20.824
x2-y2-9.295
xy-0.026
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.967 0.081 0.000
y 0.081 3.498 0.000
z 0.000 0.000 2.403


<r2> (average value of r2) Å2
<r2> 36.921
(<r2>)1/2 6.076

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-189.787807
Energy at 298.15K 
HF Energy-189.787807
Nuclear repulsion energy70.383568
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/aug-cc-pVQZ
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' 3884 3884 71.83 87.49 0.19 0.32
2 A' 2983 2983 73.24 108.58 0.23 0.38
3 A' 1895 1895 331.49 14.80 0.15 0.26
4 A' 1430 1430 0.91 3.74 0.52 0.68
5 A' 1294 1294 333.62 0.90 0.72 0.84
6 A' 1139 1139 40.04 8.74 0.29 0.45
7 A' 674 674 9.80 0.53 0.39 0.57
8 A" 1049 1049 0.00 1.14 0.75 0.86
9 A" 536 536 85.43 0.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7441.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7441.2 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/aug-cc-pVQZ
ABC
2.94084 0.39412 0.34754

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.622 0.000
O3 1.172 0.197 0.000
H4 -0.462 1.383 0.000
H5 -1.784 -0.273 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34261.18631.10251.9008
O21.34262.21902.05090.9590
O31.18632.21902.01912.9929
H41.10252.05092.01912.1197
H51.90080.95902.99292.1197

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 110.239 O2 C1 O3 122.562
O2 C1 H4 113.666 O3 C1 H4 123.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.477      
2 O -0.560      
3 O -0.477      
4 H 0.224      
5 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.666 1.516 0.000 3.967
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.819 -1.198 0.000
y -1.198 -17.318 0.000
z 0.000 0.000 -16.983
Traceless
 xyz
x 1.331 -1.198 0.000
y -1.198 -0.917 0.000
z 0.000 0.000 -0.414
Polar
3z2-r2-0.828
x2-y21.498
xy-1.198
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.379 0.108 0.000
y 0.108 3.256 0.000
z 0.000 0.000 2.421


<r2> (average value of r2) Å2
<r2> 37.432
(<r2>)1/2 6.118