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

using model chemistry: BLYP/6-31G*

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 BLYP/6-31G*
 hartrees
Energy at 0K-189.720581
Energy at 298.15K-189.723261
HF Energy-189.720581
Nuclear repulsion energy69.182972
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 BLYP/6-31G*
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' 3494 3466 19.50 90.42 0.30 0.46
2 A' 2983 2959 59.42 114.52 0.30 0.46
3 A' 1773 1759 269.67 5.40 0.17 0.30
4 A' 1379 1368 2.41 11.72 0.68 0.81
5 A' 1278 1268 3.50 0.70 0.33 0.50
6 A' 1080 1071 216.15 2.18 0.27 0.43
7 A' 599 594 41.38 4.93 0.59 0.74
8 A" 1005 997 2.98 2.46 0.75 0.86
9 A" 701 695 134.05 3.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7145.9 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7088.1 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 BLYP/6-31G*
ABC
2.54224 0.38953 0.33777

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.047 -0.451 0.000
O3 1.177 0.118 0.000
H4 -0.400 1.459 0.000
H5 -0.643 -1.354 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36551.21701.10821.8923
O21.36552.29612.01680.9895
O31.21702.29612.07052.3411
H41.10822.01682.07052.8238
H51.89230.98952.34112.8238

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 105.831 O2 C1 O3 125.416
O2 C1 H4 108.790 O3 C1 H4 125.794
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.331      
2 O -0.474      
3 O -0.373      
4 H 0.131      
5 H 0.385      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.290 -0.466 0.000 1.372
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.380 -0.061 0.000
y -0.061 -12.773 0.000
z 0.000 0.000 -16.671
Traceless
 xyz
x -6.658 -0.061 0.000
y -0.061 6.252 0.000
z 0.000 0.000 0.406
Polar
3z2-r20.812
x2-y2-8.607
xy-0.061
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.226 0.106 0.000
y 0.106 3.054 0.000
z 0.000 0.000 1.331


<r2> (average value of r2) Å2
<r2> 37.804
(<r2>)1/2 6.149

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-189.712845
Energy at 298.15K 
HF Energy-189.712845
Nuclear repulsion energy68.988235
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 BLYP/6-31G*
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' 3543 3515 12.72 130.40 0.30 0.46
2 A' 2867 2844 108.01 92.34 0.30 0.47
3 A' 1821 1806 212.02 9.56 0.20 0.34
4 A' 1401 1390 0.43 8.96 0.67 0.80
5 A' 1253 1243 264.46 6.60 0.75 0.86
6 A' 1073 1065 52.84 8.54 0.38 0.55
7 A' 629 624 7.89 0.69 0.74 0.85
8 A" 992 984 0.33 2.98 0.75 0.86
9 A" 540 535 84.00 4.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7059.2 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7002.0 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 BLYP/6-31G*
ABC
2.82147 0.37889 0.33403

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.909 -0.636 0.000
O3 1.195 0.200 0.000
H4 -0.476 1.401 0.000
H5 -1.816 -0.253 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37121.21031.11691.9260
O21.37122.26452.08270.9845
O31.21032.26452.05753.0448
H41.11692.08272.05752.1281
H51.92600.98453.04482.1281

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 108.583 O2 C1 O3 122.500
O2 C1 H4 113.268 O3 C1 H4 124.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.340      
2 O -0.469      
3 O -0.349      
4 H 0.093      
5 H 0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.398 1.386 0.000 3.669
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.210 -1.110 0.000
y -1.110 -17.277 0.000
z 0.000 0.000 -16.676
Traceless
 xyz
x 1.766 -1.110 0.000
y -1.110 -1.334 0.000
z 0.000 0.000 -0.432
Polar
3z2-r2-0.864
x2-y22.067
xy-1.110
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.979 0.131 0.000
y 0.131 2.488 0.000
z 0.000 0.000 1.333


<r2> (average value of r2) Å2
<r2> 38.298
(<r2>)1/2 6.189