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

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-189.699446
Energy at 298.15K-189.702188
HF Energy-189.699446
Nuclear repulsion energy70.562030
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/6-31G(2df,p)
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' 3807 3626 72.60 60.31 0.27 0.42
2 A' 3093 2946 47.19 94.39 0.28 0.44
3 A' 1905 1815 338.38 7.26 0.19 0.32
4 A' 1423 1355 6.88 7.91 0.63 0.77
5 A' 1338 1274 21.66 1.47 0.27 0.42
6 A' 1173 1117 233.26 1.53 0.13 0.24
7 A' 644 614 50.83 3.19 0.50 0.66
8 A" 1085 1033 0.30 2.27 0.75 0.86
9 A" 693 660 140.59 1.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7580.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7219.5 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/6-31G(2df,p)
ABC
2.60942 0.40704 0.35212

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.024 -0.440 0.000
O3 1.152 0.111 0.000
H4 -0.381 1.450 0.000
H5 -0.644 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33711.19311.09881.8643
O21.33712.24541.99630.9680
O31.19312.24542.03632.3028
H41.09881.99632.03632.7924
H51.86430.96802.30282.7924

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 106.858 O2 C1 O3 125.004
O2 C1 H4 109.684 O3 C1 H4 125.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.251      
2 O -0.394      
3 O -0.326      
4 H 0.134      
5 H 0.335      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.401 -0.356 0.000 1.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.271 -0.111 0.000
y -0.111 -12.504 0.000
z 0.000 0.000 -16.565
Traceless
 xyz
x -6.737 -0.111 0.000
y -0.111 6.414 0.000
z 0.000 0.000 0.323
Polar
3z2-r20.646
x2-y2-8.767
xy-0.111
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.146 0.046 0.000
y 0.046 2.965 0.000
z 0.000 0.000 1.662


<r2> (average value of r2) Å2
<r2> 36.634
(<r2>)1/2 6.053

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-189.692053
Energy at 298.15K 
HF Energy-189.692053
Nuclear repulsion energy70.329768
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/6-31G(2df,p)
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' 3879 3695 79.25 72.14 0.27 0.43
2 A' 3011 2867 78.81 81.01 0.28 0.44
3 A' 1948 1855 294.79 7.90 0.18 0.30
4 A' 1446 1378 3.52 7.25 0.61 0.76
5 A' 1302 1240 341.28 1.96 0.63 0.78
6 A' 1160 1105 16.48 7.34 0.33 0.50
7 A' 675 643 8.86 0.66 0.59 0.74
8 A" 1069 1018 0.83 2.48 0.75 0.86
9 A" 524 499 87.46 1.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7507.0 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7149.7 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/6-31G(2df,p)
ABC
2.93498 0.39371 0.34714

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.891 -0.623 0.000
O3 1.173 0.197 0.000
H4 -0.466 1.384 0.000
H5 -1.786 -0.268 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34271.18711.10541.9004
O21.34272.22032.05140.9622
O31.18712.22032.02372.9946
H41.10542.05142.02372.1149
H51.90040.96222.99462.1149

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 109.977 O2 C1 O3 122.602
O2 C1 H4 113.490 O3 C1 H4 123.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.242      
2 O -0.393      
3 O -0.287      
4 H 0.100      
5 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.528 1.444 0.000 3.812
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.163 -1.167 0.000
y -1.167 -16.955 0.000
z 0.000 0.000 -16.589
Traceless
 xyz
x 1.609 -1.167 0.000
y -1.167 -1.079 0.000
z 0.000 0.000 -0.530
Polar
3z2-r2-1.060
x2-y21.792
xy-1.167
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.666 0.076 0.000
y 0.076 2.563 0.000
z 0.000 0.000 1.662


<r2> (average value of r2) Å2
<r2> 37.171
(<r2>)1/2 6.097