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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.775621
Energy at 298.15K-189.778354
HF Energy-189.775621
Nuclear repulsion energy70.605973
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/6-311+G(3df,2p)
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' 3830 3830 68.84 62.48 0.19 0.31
2 A' 3074 3074 39.58 106.07 0.25 0.40
3 A' 1856 1856 392.89 11.86 0.13 0.23
4 A' 1412 1412 3.36 4.60 0.58 0.73
5 A' 1320 1320 17.11 1.94 0.20 0.33
6 A' 1158 1158 258.26 2.22 0.20 0.33
7 A' 641 641 46.83 2.88 0.34 0.50
8 A" 1068 1068 1.40 0.91 0.75 0.86
9 A" 682 682 142.71 0.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7520.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7520.2 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/6-311+G(3df,2p)
ABC
2.61583 0.40727 0.35240

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

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 0.110 0.000
H4 -0.374 1.449 0.000
H5 -0.657 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33541.19331.09611.8692
O21.33542.24411.99650.9647
O31.19332.24412.03102.3129
H41.09611.99652.03102.7946
H51.86920.96472.31292.7946

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 107.622 O2 C1 O3 125.015
O2 C1 H4 110.007 O3 C1 H4 124.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.603      
2 O -0.412      
3 O -0.567      
4 H 0.148      
5 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.562 -0.263 0.000 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.178 -0.047 0.000
y -0.047 -12.715 0.000
z 0.000 0.000 -17.011
Traceless
 xyz
x -7.315 -0.047 0.000
y -0.047 6.880 0.000
z 0.000 0.000 0.435
Polar
3z2-r20.870
x2-y2-9.464
xy-0.047
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.923 0.085 0.000
y 0.085 3.376 0.000
z 0.000 0.000 2.278


<r2> (average value of r2) Å2
<r2> 36.947
(<r2>)1/2 6.078

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.768960
Energy at 298.15K 
HF Energy-189.768960
Nuclear repulsion energy70.383873
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/6-311+G(3df,2p)
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' 3897 3897 74.73 81.41 0.21 0.35
2 A' 2983 2983 71.81 103.32 0.24 0.39
3 A' 1900 1900 333.34 13.83 0.17 0.30
4 A' 1428 1428 0.97 3.78 0.54 0.70
5 A' 1293 1293 338.55 1.12 0.75 0.85
6 A' 1138 1138 35.14 8.02 0.31 0.48
7 A' 673 673 9.80 0.66 0.43 0.60
8 A" 1049 1049 0.01 1.15 0.75 0.86
9 A" 537 537 87.39 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7449.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7449.0 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/6-311+G(3df,2p)
ABC
2.93893 0.39428 0.34764

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.621 0.000
O3 1.172 0.196 0.000
H4 -0.462 1.384 0.000
H5 -1.785 -0.273 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34201.18651.10311.9016
O21.34202.21842.05090.9598
O31.18652.21842.02012.9937
H41.10312.05092.02012.1207
H51.90160.95982.99372.1207

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 110.300 O2 C1 O3 122.536
O2 C1 H4 113.666 O3 C1 H4 123.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.583      
2 O -0.407      
3 O -0.539      
4 H 0.134      
5 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.703 1.564 0.000 4.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.878 -1.234 0.000
y -1.234 -17.366 0.000
z 0.000 0.000 -17.015
Traceless
 xyz
x 1.312 -1.234 0.000
y -1.234 -0.920 0.000
z 0.000 0.000 -0.392
Polar
3z2-r2-0.785
x2-y21.488
xy-1.234
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.307 0.118 0.000
y 0.118 3.151 0.000
z 0.000 0.000 2.291


<r2> (average value of r2) Å2
<r2> 37.457
(<r2>)1/2 6.120