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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-189.743515
Energy at 298.15K-189.746251
HF Energy-189.743515
Nuclear repulsion energy70.368861
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 B3PW91/6-311G**
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' 3766 3627 54.44 73.91 0.29 0.45
2 A' 3055 2942 54.12 114.90 0.28 0.43
3 A' 1853 1784 347.87 5.72 0.25 0.40
4 A' 1410 1358 3.69 9.08 0.62 0.76
5 A' 1315 1266 12.44 0.54 0.55 0.71
6 A' 1145 1103 246.10 1.87 0.21 0.34
7 A' 634 611 49.76 4.31 0.57 0.73
8 A" 1061 1022 1.55 1.38 0.75 0.86
9 A" 705 679 151.96 1.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7471.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7195.8 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 B3PW91/6-311G**
ABC
2.60844 0.40403 0.34984

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.028 -0.442 0.000
O3 1.157 0.113 0.000
H4 -0.387 1.449 0.000
H5 -0.647 -1.333 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34091.19671.09941.8682
O21.34092.25371.99620.9688
O31.19672.25372.04122.3120
H41.09941.99622.04122.7938
H51.86820.96882.31202.7938

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 106.867 O2 C1 O3 125.183
O2 C1 H4 109.376 O3 C1 H4 125.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.263      
2 O -0.297      
3 O -0.328      
4 H 0.108      
5 H 0.255      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.409 -0.379 0.000 1.459
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.809 -0.113 0.000
y -0.113 -12.566 0.000
z 0.000 0.000 -16.677
Traceless
 xyz
x -7.187 -0.113 0.000
y -0.113 6.676 0.000
z 0.000 0.000 0.511
Polar
3z2-r21.022
x2-y2-9.242
xy-0.113
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.210 0.049 0.000
y 0.049 2.902 0.000
z 0.000 0.000 1.487


<r2> (average value of r2) Å2
<r2> 36.945
(<r2>)1/2 6.078

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-189.735368
Energy at 298.15K 
HF Energy-189.735368
Nuclear repulsion energy70.147516
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 B3PW91/6-311G**
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' 3833 3691 55.92 91.14 0.29 0.45
2 A' 2951 2842 100.09 106.37 0.27 0.43
3 A' 1898 1828 290.97 8.41 0.22 0.36
4 A' 1427 1374 1.10 6.99 0.65 0.78
5 A' 1282 1235 331.54 3.84 0.65 0.79
6 A' 1122 1081 33.58 7.09 0.47 0.64
7 A' 666 642 10.67 0.81 0.69 0.82
8 A" 1044 1005 0.41 1.79 0.75 0.86
9 A" 532 512 92.96 1.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7377.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7104.8 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 B3PW91/6-311G**
ABC
2.92451 0.39129 0.34512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.894 -0.626 0.000
O3 1.176 0.199 0.000
H4 -0.469 1.385 0.000
H5 -1.785 -0.261 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34741.18981.10731.8977
O21.34742.22812.05550.9633
O31.18982.22812.02772.9967
H41.10732.05552.02772.1077
H51.89770.96332.99672.1077

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 109.301 O2 C1 O3 122.727
O2 C1 H4 113.367 O3 C1 H4 123.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.260      
2 O -0.280      
3 O -0.300      
4 H 0.069      
5 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.605 1.541 0.000 3.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.411 -1.240 0.000
y -1.240 -17.208 0.000
z 0.000 0.000 -16.678
Traceless
 xyz
x 1.532 -1.240 0.000
y -1.240 -1.163 0.000
z 0.000 0.000 -0.369
Polar
3z2-r2-0.738
x2-y21.797
xy-1.240
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.797 0.088 0.000
y 0.088 2.440 0.000
z 0.000 0.000 1.483


<r2> (average value of r2) Å2
<r2> 37.437
(<r2>)1/2 6.119