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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-189.742582
Energy at 298.15K-189.745331
HF Energy-189.742582
Nuclear repulsion energy70.562712
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 M06-2X/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' 3818 3818 76.19 64.38 0.29 0.45
2 A' 3101 3101 42.80 103.06 0.27 0.42
3 A' 1895 1895 380.20 6.78 0.26 0.41
4 A' 1425 1425 7.09 8.33 0.61 0.76
5 A' 1330 1330 18.30 0.83 0.54 0.70
6 A' 1175 1175 263.77 1.59 0.15 0.26
7 A' 649 649 53.37 3.96 0.58 0.73
8 A" 1081 1081 0.62 1.40 0.75 0.86
9 A" 698 698 163.01 1.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7585.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7585.5 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 M06-2X/6-311G**
ABC
2.60309 0.40730 0.35219

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.023 -0.442 0.000
O3 1.152 0.112 0.000
H4 -0.380 1.449 0.000
H5 -0.647 -1.333 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33851.19251.09661.8693
O21.33852.24431.99760.9676
O31.19252.24432.03382.3067
H41.09661.99762.03382.7952
H51.86930.96762.30672.7952

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 107.220 O2 C1 O3 124.837
O2 C1 H4 109.844 O3 C1 H4 125.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.301      
2 O -0.336      
3 O -0.352      
4 H 0.117      
5 H 0.270      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.386 -0.302 0.000 1.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.037 -0.164 0.000
y -0.164 -12.533 0.000
z 0.000 0.000 -16.759
Traceless
 xyz
x -7.391 -0.164 0.000
y -0.164 6.865 0.000
z 0.000 0.000 0.526
Polar
3z2-r21.053
x2-y2-9.504
xy-0.164
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.144 0.022 0.000
y 0.022 2.807 0.000
z 0.000 0.000 1.463


<r2> (average value of r2) Å2
<r2> 36.840
(<r2>)1/2 6.070

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-189.733938
Energy at 298.15K 
HF Energy-189.733938
Nuclear repulsion energy70.318148
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 M06-2X/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' 3889 3889 81.79 75.49 0.29 0.45
2 A' 3010 3010 80.08 92.18 0.26 0.41
3 A' 1938 1938 325.19 8.46 0.21 0.35
4 A' 1448 1448 3.41 6.49 0.64 0.78
5 A' 1300 1300 365.34 3.77 0.61 0.76
6 A' 1144 1144 27.95 6.32 0.42 0.59
7 A' 678 678 11.14 0.94 0.67 0.80
8 A" 1067 1067 0.80 1.66 0.75 0.86
9 A" 515 515 99.01 1.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7493.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7493.3 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 M06-2X/6-311G**
ABC
2.93631 0.39331 0.34685

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.890 -0.626 0.000
O3 1.172 0.200 0.000
H4 -0.465 1.383 0.000
H5 -1.785 -0.272 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34521.18571.10381.9012
O21.34522.22152.05410.9619
O31.18572.22152.01942.9942
H41.10382.05412.01942.1177
H51.90120.96192.99422.1177

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 109.875 O2 C1 O3 122.618
O2 C1 H4 113.648 O3 C1 H4 123.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.293      
2 O -0.317      
3 O -0.322      
4 H 0.081      
5 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.647 1.653 0.000 4.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.495 -1.297 0.000
y -1.297 -17.266 0.000
z 0.000 0.000 -16.762
Traceless
 xyz
x 1.519 -1.297 0.000
y -1.297 -1.137 0.000
z 0.000 0.000 -0.382
Polar
3z2-r2-0.763
x2-y21.771
xy-1.297
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.689 0.074 0.000
y 0.074 2.352 0.000
z 0.000 0.000 1.461


<r2> (average value of r2) Å2
<r2> 37.359
(<r2>)1/2 6.112