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

using model chemistry: wB97X-D/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 wB97X-D/6-31G**
 hartrees
Energy at 0K-189.702326
Energy at 298.15K-189.705066
HF Energy-189.702326
Nuclear repulsion energy70.317790
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 wB97X-D/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' 3835 3835 58.28 69.63 0.28 0.44
2 A' 3099 3099 51.98 99.63 0.28 0.43
3 A' 1890 1890 334.56 5.92 0.24 0.39
4 A' 1427 1427 6.01 8.88 0.62 0.76
5 A' 1341 1341 18.81 0.91 0.37 0.54
6 A' 1174 1174 243.21 2.16 0.19 0.32
7 A' 637 637 55.15 3.79 0.61 0.76
8 A" 1072 1072 0.63 2.34 0.75 0.86
9 A" 708 708 163.03 1.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7591.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7591.2 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 wB97X-D/6-31G**
ABC
2.59170 0.40426 0.34971

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.030 -0.434 0.000
O3 1.158 0.103 0.000
H4 -0.375 1.454 0.000
H5 -0.652 -1.326 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33901.20141.09851.8652
O21.33902.25351.99850.9685
O31.20142.25352.04352.3069
H41.09851.99852.04352.7937
H51.86520.96852.30692.7937

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 106.763 O2 C1 O3 124.924
O2 C1 H4 109.755 O3 C1 H4 125.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.424      
2 O -0.467      
3 O -0.432      
4 H 0.132      
5 H 0.342      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.434 -0.385 0.000 1.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.609 -0.036 0.000
y -0.036 -12.377 0.000
z 0.000 0.000 -16.535
Traceless
 xyz
x -7.153 -0.036 0.000
y -0.036 6.695 0.000
z 0.000 0.000 0.458
Polar
3z2-r20.917
x2-y2-9.232
xy-0.036
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.068 0.039 0.000
y 0.039 2.768 0.000
z 0.000 0.000 1.334


<r2> (average value of r2) Å2
<r2> 36.840
(<r2>)1/2 6.070

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-189.693900
Energy at 298.15K 
HF Energy-189.693900
Nuclear repulsion energy70.089078
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 wB97X-D/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' 3898 3898 59.74 84.32 0.28 0.44
2 A' 2991 2991 93.49 88.10 0.28 0.44
3 A' 1936 1936 281.78 7.61 0.20 0.34
4 A' 1456 1456 2.73 8.01 0.63 0.77
5 A' 1308 1308 356.95 3.32 0.55 0.71
6 A' 1160 1160 17.81 7.40 0.39 0.56
7 A' 671 671 9.84 0.96 0.72 0.84
8 A" 1057 1057 1.07 2.60 0.75 0.86
9 A" 531 531 99.87 1.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7503.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7503.2 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 wB97X-D/6-31G**
ABC
2.91529 0.39106 0.34481

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.383 0.000
O2 -0.898 -0.618 0.000
O3 1.179 0.189 0.000
H4 -0.457 1.390 0.000
H5 -1.791 -0.256 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34471.19471.10641.9010
O21.34472.22832.05630.9632
O31.19472.22832.02953.0026
H41.10642.05632.02952.1185
H51.90100.96323.00262.1185

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 109.809 O2 C1 O3 122.575
O2 C1 H4 113.703 O3 C1 H4 123.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.429      
2 O -0.460      
3 O -0.404      
4 H 0.093      
5 H 0.342      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.680 1.565 0.000 4.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.161 -1.218 0.000
y -1.218 -17.046 0.000
z 0.000 0.000 -16.542
Traceless
 xyz
x 1.633 -1.218 0.000
y -1.218 -1.195 0.000
z 0.000 0.000 -0.438
Polar
3z2-r2-0.876
x2-y21.885
xy-1.218
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.627 0.069 0.000
y 0.069 2.335 0.000
z 0.000 0.000 1.337


<r2> (average value of r2) Å2
<r2> 37.354
(<r2>)1/2 6.112