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

using model chemistry: M06-2X/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-189.769938
Energy at 298.15K-189.772665
HF Energy-189.769938
Nuclear repulsion energy70.544993
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/daug-cc-pVTZ
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' 3791 3791 85.27 66.11 0.17 0.29
2 A' 3104 3104 32.70 105.04 0.23 0.38
3 A' 1868 1868 401.93 13.61 0.11 0.19
4 A' 1413 1413 5.08 4.80 0.57 0.73
5 A' 1317 1317 22.03 2.35 0.19 0.32
6 A' 1161 1161 265.41 1.81 0.16 0.28
7 A' 644 644 48.10 2.89 0.33 0.49
8 A" 1076 1076 1.00 0.97 0.75 0.86
9 A" 675 675 146.66 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7523.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7523.9 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 M06-2X/daug-cc-pVTZ
ABC
2.60194 0.40708 0.35201

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.024 -0.441 0.000
O3 1.152 0.110 0.000
H4 -0.373 1.450 0.000
H5 -0.655 -1.336 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33811.19331.09451.8750
O21.33812.24451.99980.9680
O31.19332.24452.02982.3145
H41.09451.99982.02982.8002
H51.87500.96802.31452.8002

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 107.707 O2 C1 O3 124.813
O2 C1 H4 110.186 O3 C1 H4 125.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.207      
2 O -0.967      
3 O -1.107      
4 H 1.282      
5 H 0.585      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.527 -0.226 0.000 1.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.267 -0.084 0.000
y -0.084 -12.776 0.000
z 0.000 0.000 -17.126
Traceless
 xyz
x -7.316 -0.084 0.000
y -0.084 6.921 0.000
z 0.000 0.000 0.395
Polar
3z2-r20.790
x2-y2-9.491
xy-0.084
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.906 0.073 0.000
y 0.073 3.442 0.000
z 0.000 0.000 2.349


<r2> (average value of r2) Å2
<r2> 37.034
(<r2>)1/2 6.086

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/daug-cc-pVTZ
 hartrees
Energy at 0K-189.762945
Energy at 298.15K 
HF Energy-189.762945
Nuclear repulsion energy70.318432
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/daug-cc-pVTZ
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' 3864 3864 92.26 84.45 0.19 0.32
2 A' 3027 3027 60.08 98.05 0.22 0.36
3 A' 1912 1912 346.31 15.03 0.14 0.25
4 A' 1430 1430 1.95 3.89 0.53 0.69
5 A' 1288 1288 356.45 1.10 0.75 0.86
6 A' 1140 1140 31.89 8.20 0.27 0.42
7 A' 674 674 9.62 0.60 0.45 0.62
8 A" 1056 1056 0.04 1.07 0.75 0.86
9 A" 520 520 88.38 0.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7456.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7456.2 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/daug-cc-pVTZ
ABC
2.93219 0.39360 0.34702

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.891 -0.624 0.000
O3 1.172 0.198 0.000
H4 -0.461 1.383 0.000
H5 -1.789 -0.279 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34491.18651.10061.9082
O21.34492.21992.05250.9624
O31.18652.21992.01812.9992
H41.10062.05252.01812.1279
H51.90820.96242.99922.1279

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 110.497 O2 C1 O3 122.426
O2 C1 H4 113.760 O3 C1 H4 123.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.158      
2 O -0.753      
3 O -1.098      
4 H 1.265      
5 H 0.429      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.684 1.598 0.000 4.016
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.940 -1.252 0.000
y -1.252 -17.438 0.000
z 0.000 0.000 -17.139
Traceless
 xyz
x 1.349 -1.252 0.000
y -1.252 -0.899 0.000
z 0.000 0.000 -0.450
Polar
3z2-r2-0.901
x2-y21.499
xy-1.252
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.322 0.112 0.000
y 0.112 3.185 0.000
z 0.000 0.000 2.368


<r2> (average value of r2) Å2
<r2> 37.562
(<r2>)1/2 6.129