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

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*
 hartrees
Energy at 0K-189.648658
Energy at 298.15K-189.651399
HF Energy-189.475163
Nuclear repulsion energy70.187149
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 B2PLYP/6-311G*
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' 3739 3739 38.73 74.99 0.30 0.46
2 A' 3104 3104 54.83 113.05 0.29 0.45
3 A' 1830 1830 331.21 6.15 0.24 0.38
4 A' 1429 1429 3.61 10.27 0.60 0.75
5 A' 1328 1328 4.06 0.38 0.65 0.79
6 A' 1148 1148 263.03 2.44 0.18 0.31
7 A' 634 634 49.41 4.71 0.58 0.73
8 A" 1060 1060 2.52 1.45 0.75 0.86
9 A" 724 724 170.80 2.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7498.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7498.0 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 B2PLYP/6-311G*
ABC
2.60448 0.40127 0.34770

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.030 -0.444 0.000
O3 1.161 0.115 0.000
H4 -0.388 1.446 0.000
H5 -0.657 -1.338 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34501.20031.09571.8780
O21.34502.26091.99570.9687
O31.20032.26092.04182.3275
H41.09571.99572.04182.7968
H51.87800.96872.32752.7968

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 107.404 O2 C1 O3 125.211
O2 C1 H4 109.285 O3 C1 H4 125.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.188      
2 O -0.471      
3 O -0.314      
4 H 0.200      
5 H 0.397      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.294 -0.423 0.000 1.361
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.133 -0.098 0.000
y -0.098 -12.607 -0.001
z 0.000 -0.001 -16.882
Traceless
 xyz
x -7.388 -0.098 0.000
y -0.098 6.900 -0.001
z 0.000 -0.001 0.488
Polar
3z2-r20.977
x2-y2-9.526
xy-0.098
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.205 0.067 -0.000
y 0.067 2.872 0.000
z -0.000 0.000 1.410


<r2> (average value of r2) Å2
<r2> 37.222
(<r2>)1/2 6.101

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-189.639460
Energy at 298.15K 
HF Energy-189.465868
Nuclear repulsion energy69.959259
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 B2PLYP/6-311G*
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' 3799 3799 34.94 97.88 0.30 0.47
2 A' 2994 2994 105.92 106.88 0.28 0.44
3 A' 1875 1875 261.43 8.94 0.20 0.34
4 A' 1453 1453 1.06 8.40 0.63 0.78
5 A' 1303 1303 332.37 4.30 0.68 0.81
6 A' 1118 1118 48.63 7.26 0.43 0.60
7 A' 665 665 11.13 1.07 0.68 0.81
8 A" 1042 1042 0.58 1.97 0.75 0.86
9 A" 539 539 111.15 2.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7393.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7393.9 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 B2PLYP/6-311G*
ABC
2.92328 0.38850 0.34293

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.897 -0.628 0.000
O3 1.179 0.201 0.000
H4 -0.466 1.384 0.000
H5 -1.793 -0.272 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35191.19331.10401.9087
O21.35192.23562.05780.9636
O31.19332.23562.02673.0093
H41.10402.05782.02672.1221
H51.90870.96363.00932.1221

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 109.905 O2 C1 O3 122.775
O2 C1 H4 113.455 O3 C1 H4 123.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.192      
2 O -0.460      
3 O -0.286      
4 H 0.153      
5 H 0.401      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.634 1.649 0.000 3.990
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.340 -1.282 0.000
y -1.282 -17.511 -0.001
z 0.000 -0.001 -16.888
Traceless
 xyz
x 1.859 -1.282 0.000
y -1.282 -1.397 -0.001
z 0.000 -0.001 -0.462
Polar
3z2-r2-0.924
x2-y22.171
xy-1.282
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.805 0.104 -0.000
y 0.104 2.402 0.000
z -0.000 0.000 1.411


<r2> (average value of r2) Å2
<r2> 37.698
(<r2>)1/2 6.140