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

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.732395
Energy at 298.15K-189.735086
HF Energy-189.732395
Nuclear repulsion energy69.894387
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 B97D3/6-311+G(3df,2p)
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' 3654 3607 40.85 82.48 0.19 0.32
2 A' 2978 2939 51.63 129.62 0.26 0.42
3 A' 1769 1746 343.53 13.09 0.12 0.21
4 A' 1373 1355 1.37 5.26 0.67 0.80
5 A' 1268 1251 4.69 1.78 0.26 0.41
6 A' 1080 1066 247.77 2.64 0.35 0.52
7 A' 613 605 36.43 3.77 0.33 0.50
8 A" 1017 1004 3.16 1.19 0.75 0.86
9 A" 676 667 126.02 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7213.0 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7119.3 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 B97D3/6-311+G(3df,2p)
ABC
2.59008 0.39747 0.34459

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
O2 -1.034 -0.451 0.000
O3 1.165 0.121 0.000
H4 -0.393 1.451 0.000
H5 -0.652 -1.346 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35281.20281.10231.8839
O21.35282.27172.00700.9734
O31.20282.27172.04872.3348
H41.10232.00702.04872.8091
H51.88390.97342.33482.8091

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 107.035 O2 C1 O3 125.374
O2 C1 H4 109.244 O3 C1 H4 125.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.650      
2 O -0.405      
3 O -0.581      
4 H 0.117      
5 H 0.219      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.469 -0.310 0.000 1.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.127 -0.075 0.000
y -0.075 -13.008 0.000
z 0.000 0.000 -17.110
Traceless
 xyz
x -7.069 -0.075 0.000
y -0.075 6.611 0.000
z 0.000 0.000 0.458
Polar
3z2-r20.916
x2-y2-9.119
xy-0.075
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.188 0.137 0.000
y 0.137 3.672 0.000
z 0.000 0.000 2.380


<r2> (average value of r2) Å2
<r2> 37.587
(<r2>)1/2 6.131

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-189.726353
Energy at 298.15K 
HF Energy-189.726353
Nuclear repulsion energy69.698802
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 B97D3/6-311+G(3df,2p)
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' 3713 3664 35.34 127.44 0.22 0.36
2 A' 2882 2844 93.01 122.20 0.26 0.41
3 A' 1814 1791 278.13 19.37 0.19 0.32
4 A' 1381 1363 0.18 3.70 0.62 0.77
5 A' 1240 1224 269.56 2.89 0.57 0.73
6 A' 1067 1053 66.33 9.48 0.44 0.61
7 A' 641 633 9.26 0.44 0.54 0.70
8 A" 998 985 0.05 1.58 0.75 0.86
9 A" 542 535 77.83 0.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7138.5 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7045.7 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 B97D3/6-311+G(3df,2p)
ABC
2.87866 0.38644 0.34071

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.898 -0.634 0.000
O3 1.182 0.204 0.000
H4 -0.477 1.389 0.000
H5 -1.796 -0.271 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35961.19601.10961.9125
O21.35962.24182.06630.9686
O31.19602.24182.03883.0150
H41.10962.06632.03882.1200
H51.91250.96863.01502.1200

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 109.304 O2 C1 O3 122.488
O2 C1 H4 113.223 O3 C1 H4 124.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.630      
2 O -0.394      
3 O -0.554      
4 H 0.104      
5 H 0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.505 1.457 0.000 3.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.021 -1.173 0.000
y -1.173 -17.556 0.000
z 0.000 0.000 -17.112
Traceless
 xyz
x 1.313 -1.173 0.000
y -1.173 -0.990 0.000
z 0.000 0.000 -0.324
Polar
3z2-r2-0.647
x2-y21.535
xy-1.173
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.698 0.153 0.000
y 0.153 3.403 0.000
z 0.000 0.000 2.394


<r2> (average value of r2) Å2
<r2> 38.074
(<r2>)1/2 6.170