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

using model chemistry: PBE1PBE/6-31G**

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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-189.551702
Energy at 298.15K-189.554443
HF Energy-189.551702
Nuclear repulsion energy70.280860
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 PBE1PBE/6-31G**
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' 3729 3554 51.38 72.72 0.29 0.45
2 A' 3112 2966 53.09 101.35 0.28 0.44
3 A' 1891 1803 331.29 5.81 0.22 0.36
4 A' 1427 1360 4.96 9.40 0.64 0.78
5 A' 1342 1279 15.95 0.73 0.30 0.46
6 A' 1173 1118 233.81 2.12 0.22 0.36
7 A' 633 603 53.73 3.95 0.60 0.75
8 A" 1066 1016 0.89 2.38 0.75 0.86
9 A" 718 684 159.17 1.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7545.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 7191.6 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 PBE1PBE/6-31G**
ABC
2.60092 0.40343 0.34926

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.031 -0.435 0.000
O3 1.159 0.105 0.000
H4 -0.379 1.451 0.000
H5 -0.647 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33891.20131.09971.8647
O21.33892.25611.99560.9739
O31.20132.25612.04472.3068
H41.09971.99562.04472.7939
H51.86470.97392.30682.7939

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 106.394 O2 C1 O3 125.207
O2 C1 H4 109.450 O3 C1 H4 125.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.354      
2 O -0.536      
3 O -0.413      
4 H 0.170      
5 H 0.425      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.391 -0.427 0.000 1.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.563 -0.042 0.000
y -0.042 -12.474 0.000
z 0.000 0.000 -16.615
Traceless
 xyz
x -7.019 -0.042 0.000
y -0.042 6.615 0.000
z 0.000 0.000 0.404
Polar
3z2-r20.808
x2-y2-9.089
xy-0.042
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.072 0.051 0.000
y 0.051 2.793 0.000
z 0.000 0.000 1.318


<r2> (average value of r2) Å2
<r2> 36.898
(<r2>)1/2 6.074

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-189.543152
Energy at 298.15K 
HF Energy-189.543152
Nuclear repulsion energy70.060226
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 PBE1PBE/6-31G**
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' 3795 3617 49.78 92.66 0.29 0.46
2 A' 3005 2864 98.52 87.31 0.28 0.44
3 A' 1938 1847 273.44 8.20 0.20 0.33
4 A' 1454 1386 2.17 7.98 0.64 0.78
5 A' 1317 1255 342.90 3.71 0.63 0.77
6 A' 1160 1105 21.86 7.60 0.39 0.56
7 A' 667 635 9.40 0.84 0.74 0.85
8 A" 1051 1002 1.13 2.65 0.75 0.86
9 A" 542 517 99.46 2.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7464.2 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 7114.1 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 PBE1PBE/6-31G**
ABC
2.91668 0.39078 0.34461

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.898 -0.619 0.000
O3 1.179 0.191 0.000
H4 -0.460 1.389 0.000
H5 -1.792 -0.249 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34461.19461.10761.9002
O21.34462.22932.05560.9683
O31.19462.22932.03083.0040
H41.10762.05562.03082.1117
H51.90020.96833.00402.1117

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 109.411 O2 C1 O3 122.686
O2 C1 H4 113.564 O3 C1 H4 123.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 O -0.531      
3 O -0.386      
4 H 0.130      
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
  -3.629 1.530 0.000 3.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.117 -1.218 0.000
y -1.218 -17.147 0.000
z 0.000 0.000 -16.623
Traceless
 xyz
x 1.768 -1.218 0.000
y -1.218 -1.277 0.000
z 0.000 0.000 -0.491
Polar
3z2-r2-0.981
x2-y22.030
xy-1.218
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.661 0.082 0.000
y 0.082 2.338 0.000
z 0.000 0.000 1.320


<r2> (average value of r2) Å2
<r2> 37.399
(<r2>)1/2 6.115