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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-189.712393
Energy at 298.15K-189.715099
HF Energy-189.712393
Nuclear repulsion energy69.790727
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 B97D3/6-311G**
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' 3648 3596 33.00 88.80 0.29 0.45
2 A' 2976 2933 67.75 131.09 0.29 0.45
3 A' 1785 1759 311.19 5.58 0.21 0.35
4 A' 1381 1362 2.16 10.72 0.64 0.78
5 A' 1279 1261 3.67 0.31 0.58 0.73
6 A' 1086 1071 237.19 1.91 0.27 0.43
7 A' 616 607 41.37 5.03 0.57 0.72
8 A" 1022 1007 3.11 1.53 0.75 0.86
9 A" 700 690 137.73 2.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7246.3 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 7142.6 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 B97D3/6-311G**
ABC
2.58238 0.39628 0.34356

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.423 0.000
O2 -1.036 -0.452 0.000
O3 1.166 0.122 0.000
H4 -0.403 1.451 0.000
H5 -0.642 -1.344 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35591.20441.10411.8796
O21.35592.27572.00570.9745
O31.20442.27572.05602.3279
H41.10412.00572.05602.8048
H51.87960.97452.32792.8048

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 106.371 O2 C1 O3 125.352
O2 C1 H4 108.805 O3 C1 H4 125.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.243      
2 O -0.280      
3 O -0.306      
4 H 0.097      
5 H 0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.339 -0.409 0.000 1.400
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.644 -0.140 0.000
y -0.140 -12.729 0.000
z 0.000 0.000 -16.697
Traceless
 xyz
x -6.931 -0.140 0.000
y -0.140 6.441 0.000
z 0.000 0.000 0.490
Polar
3z2-r20.979
x2-y2-8.915
xy-0.140
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.339 0.084 0.000
y 0.084 3.098 0.000
z 0.000 0.000 1.519


<r2> (average value of r2) Å2
<r2> 37.410
(<r2>)1/2 6.116

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-189.704622
Energy at 298.15K 
HF Energy-189.704622
Nuclear repulsion energy69.587606
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 B97D3/6-311G**
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' 3707 3654 28.76 120.68 0.29 0.45
2 A' 2861 2820 120.82 119.33 0.29 0.44
3 A' 1831 1805 252.43 10.19 0.22 0.36
4 A' 1392 1372 0.49 7.70 0.67 0.80
5 A' 1247 1229 276.09 5.29 0.74 0.85
6 A' 1070 1055 60.50 7.50 0.49 0.66
7 A' 643 634 10.04 0.73 0.73 0.84
8 A" 1004 990 0.13 2.15 0.75 0.86
9 A" 538 530 84.60 2.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7147.0 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 7044.8 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 B97D3/6-311G**
ABC
2.87229 0.38496 0.33947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 -0.899 -0.637 0.000
O3 1.184 0.206 0.000
H4 -0.481 1.390 0.000
H5 -1.793 -0.262 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36231.19751.11301.9069
O21.36232.24712.06930.9693
O31.19752.24712.04323.0136
H41.11302.06932.04322.1095
H51.90690.96933.01362.1095

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 108.570 O2 C1 O3 122.638
O2 C1 H4 113.061 O3 C1 H4 124.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.243      
2 O -0.264      
3 O -0.280      
4 H 0.057      
5 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.458 1.448 0.000 3.749
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.413 -1.179 0.000
y -1.179 -17.264 0.000
z 0.000 0.000 -16.697
Traceless
 xyz
x 1.568 -1.179 0.000
y -1.179 -1.209 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.718
x2-y21.852
xy-1.179
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.018 0.119 0.000
y 0.119 2.583 0.000
z 0.000 0.000 1.515


<r2> (average value of r2) Å2
<r2> 37.888
(<r2>)1/2 6.155