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

using model chemistry: B97D3/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 B97D3/cc-pVTZ
 hartrees
Energy at 0K-189.732823
Energy at 298.15K-189.735520
HF Energy-189.732823
Nuclear repulsion energy69.828901
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 B97D3/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' 3635 3584 35.81 84.07 0.25 0.39
2 A' 2977 2935 59.55 129.51 0.27 0.42
3 A' 1775 1751 310.78 7.02 0.19 0.32
4 A' 1375 1355 1.47 8.23 0.62 0.76
5 A' 1276 1258 4.65 0.77 0.28 0.43
6 A' 1079 1064 235.72 1.92 0.30 0.46
7 A' 613 605 37.74 4.34 0.47 0.64
8 A" 1019 1005 2.91 1.32 0.75 0.86
9 A" 683 674 126.24 1.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7216.2 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 7115.2 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 B97D3/cc-pVTZ
ABC
2.58963 0.39648 0.34384

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.035 -0.452 0.000
O3 1.166 0.123 0.000
H4 -0.398 1.450 0.000
H5 -0.646 -1.345 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35481.20361.10251.8818
O21.35482.27492.00620.9743
O31.20362.27492.05122.3322
H41.10252.00622.05122.8066
H51.88180.97432.33222.8066

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 106.650 O2 C1 O3 125.430
O2 C1 H4 109.022 O3 C1 H4 125.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.247      
2 O -0.224      
3 O -0.280      
4 H 0.043      
5 H 0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.423 -0.383 0.000 1.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.598 -0.085 0.000
y -0.085 -12.858 0.000
z 0.000 0.000 -16.826
Traceless
 xyz
x -6.756 -0.085 0.000
y -0.085 6.354 0.000
z 0.000 0.000 0.402
Polar
3z2-r20.804
x2-y2-8.740
xy-0.085
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.643 0.098 0.000
y 0.098 3.350 0.000
z 0.000 0.000 1.891


<r2> (average value of r2) Å2
<r2> 37.436
(<r2>)1/2 6.119

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-189.726333
Energy at 298.15K 
HF Energy-189.726333
Nuclear repulsion energy69.634489
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 B97D3/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' 3697 3645 31.14 120.32 0.25 0.41
2 A' 2878 2837 106.04 119.00 0.27 0.42
3 A' 1821 1796 250.53 11.23 0.23 0.38
4 A' 1385 1366 0.23 6.62 0.60 0.75
5 A' 1246 1229 266.68 3.77 0.74 0.85
6 A' 1072 1057 63.24 7.78 0.45 0.62
7 A' 642 633 9.05 0.54 0.66 0.79
8 A" 1000 986 0.00 1.76 0.75 0.86
9 A" 541 533 77.10 2.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7140.5 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 7040.6 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 B97D3/cc-pVTZ
ABC
2.87917 0.38542 0.33992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.899 -0.636 0.000
O3 1.183 0.205 0.000
H4 -0.479 1.388 0.000
H5 -1.795 -0.265 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36121.19691.11011.9094
O21.36122.24542.06640.9692
O31.19692.24542.04033.0148
H41.11012.06642.04032.1126
H51.90940.96923.01482.1126

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 108.880 O2 C1 O3 122.613
O2 C1 H4 113.083 O3 C1 H4 124.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.239      
2 O -0.182      
3 O -0.250      
4 H -0.002      
5 H 0.196      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.451 1.376 0.000 3.715
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.585 -1.106 0.000
y -1.106 -17.273 0.000
z 0.000 0.000 -16.820
Traceless
 xyz
x 1.462 -1.106 0.000
y -1.106 -1.070 0.000
z 0.000 0.000 -0.392
Polar
3z2-r2-0.783
x2-y21.688
xy-1.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.264 0.119 0.000
y 0.119 2.937 0.000
z 0.000 0.000 1.882


<r2> (average value of r2) Å2
<r2> 37.917
(<r2>)1/2 6.158