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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-189.811703
Energy at 298.15K-189.814439
HF Energy-189.811703
Nuclear repulsion energy70.222609
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 B3LYPultrafine/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' 3703 3578 30.47 82.12 0.30 0.47
2 A' 3058 2955 58.99 117.49 0.29 0.45
3 A' 1841 1779 350.51 5.58 0.24 0.39
4 A' 1418 1371 4.36 10.03 0.65 0.78
5 A' 1318 1274 4.01 0.38 0.71 0.83
6 A' 1139 1101 260.28 1.71 0.22 0.36
7 A' 633 612 49.35 4.67 0.58 0.73
8 A" 1052 1016 1.96 1.57 0.75 0.86
9 A" 720 695 168.05 2.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7440.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7189.6 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 B3LYPultrafine/6-311G*
ABC
2.60581 0.40180 0.34812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.028 -0.447 0.000
O3 1.159 0.119 0.000
H4 -0.392 1.446 0.000
H5 -0.657 -1.345 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34491.19751.09851.8834
O21.34492.25901.99720.9711
O31.19752.25902.04162.3327
H41.09851.99722.04162.8035
H51.88340.97112.33272.8035

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 107.724 O2 C1 O3 125.273
O2 C1 H4 109.229 O3 C1 H4 125.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.189      
2 O -0.460      
3 O -0.313      
4 H 0.193      
5 H 0.391      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.332 -0.441 0.000 1.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.080 -0.099 0.000
y -0.099 -12.584 0.000
z 0.000 0.000 -16.839
Traceless
 xyz
x -7.368 -0.099 0.000
y -0.099 6.876 0.000
z 0.000 0.000 0.492
Polar
3z2-r20.985
x2-y2-9.496
xy-0.099
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.183 0.068 0.000
y 0.068 2.931 0.000
z 0.000 0.000 1.423


<r2> (average value of r2) Å2
<r2> 37.179
(<r2>)1/2 6.097

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-189.802900
Energy at 298.15K 
HF Energy-189.802900
Nuclear repulsion energy69.999786
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 B3LYPultrafine/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' 3760 3633 27.01 104.55 0.31 0.47
2 A' 2949 2849 111.70 107.10 0.29 0.45
3 A' 1887 1823 281.80 8.61 0.22 0.35
4 A' 1442 1393 1.80 7.51 0.67 0.80
5 A' 1291 1248 331.00 4.57 0.72 0.83
6 A' 1111 1073 49.37 6.81 0.46 0.63
7 A' 665 643 10.56 0.79 0.71 0.83
8 A" 1035 1000 0.69 2.11 0.75 0.86
9 A" 538 520 108.14 2.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7338.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7091.1 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 B3LYPultrafine/6-311G*
ABC
2.92384 0.38917 0.34345

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.384 0.000
O2 -0.894 -0.631 0.000
O3 1.177 0.205 0.000
H4 -0.470 1.385 0.000
H5 -1.795 -0.281 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35181.19051.10671.9140
O21.35182.23302.05990.9662
O31.19052.23302.02673.0113
H41.10672.05992.02672.1288
H51.91400.96623.01132.1288

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 110.206 O2 C1 O3 122.762
O2 C1 H4 113.456 O3 C1 H4 123.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.193      
2 O -0.448      
3 O -0.286      
4 H 0.147      
5 H 0.395      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.651 1.595 0.000 3.984
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.333 -1.230 0.000
y -1.230 -17.466 0.000
z 0.000 0.000 -16.848
Traceless
 xyz
x 1.825 -1.230 0.000
y -1.230 -1.375 0.000
z 0.000 0.000 -0.449
Polar
3z2-r2-0.898
x2-y22.133
xy-1.230
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.819 0.106 0.000
y 0.106 2.424 0.000
z 0.000 0.000 1.425


<r2> (average value of r2) Å2
<r2> 37.651
(<r2>)1/2 6.136