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

using model chemistry: wB97X-D/CEP-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/CEP-31G*
 hartrees
Energy at 0K-38.807188
Energy at 298.15K-38.809904
HF Energy-38.807188
Nuclear repulsion energy39.199252
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/CEP-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' 3818 3818 52.30 67.20 0.27 0.43
2 A' 3133 3133 61.60 100.64 0.28 0.43
3 A' 1861 1861 415.56 7.99 0.19 0.32
4 A' 1413 1413 4.92 8.21 0.61 0.76
5 A' 1316 1316 9.38 1.48 0.47 0.64
6 A' 1165 1165 280.22 3.32 0.31 0.48
7 A' 627 627 50.55 3.76 0.50 0.67
8 A" 1061 1061 3.95 0.52 0.75 0.86
9 A" 692 692 173.85 1.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7543.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7543.0 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 wB97X-D/CEP-31G*
ABC
2.54419 0.39670 0.34319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.040 -0.439 0.000
O3 1.169 0.103 0.000
H4 -0.376 1.465 0.000
H5 -0.657 -1.335 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35281.21311.10451.8800
O21.35282.27512.01620.9751
O31.21312.27512.05942.3247
H41.10452.01622.05942.8142
H51.88000.97512.32472.8142

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 106.590 O2 C1 O3 124.819
O2 C1 H4 109.852 O3 C1 H4 125.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.162      
2 O -0.309      
3 O -0.135      
4 H 0.194      
5 H 0.412      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.540 -0.292 0.000 1.567
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.204 -0.100 0.000
y -0.100 -12.151 0.000
z 0.000 0.000 -16.823
Traceless
 xyz
x -7.716 -0.100 0.000
y -0.100 7.362 0.000
z 0.000 0.000 0.354
Polar
3z2-r20.708
x2-y2-10.052
xy-0.100
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.198 0.051 0.000
y 0.051 2.709 0.000
z 0.000 0.000 1.538


<r2> (average value of r2) Å2
<r2> 31.799
(<r2>)1/2 5.639

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-38.798331
Energy at 298.15K 
HF Energy-38.798331
Nuclear repulsion energy38.996668
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/CEP-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' 3878 3878 48.41 94.78 0.29 0.45
2 A' 3023 3023 118.07 89.54 0.29 0.45
3 A' 1907 1907 345.93 10.95 0.17 0.29
4 A' 1438 1438 2.91 6.42 0.65 0.79
5 A' 1301 1301 368.10 4.18 0.67 0.80
6 A' 1127 1127 36.20 8.22 0.38 0.55
7 A' 657 657 10.34 0.88 0.64 0.78
8 A" 1037 1037 0.10 0.50 0.75 0.86
9 A" 519 519 104.04 2.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7442.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7442.8 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 wB97X-D/CEP-31G*
ABC
2.86061 0.38337 0.33807

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.387 0.000
O2 -0.907 -0.626 0.000
O3 1.190 0.193 0.000
H4 -0.461 1.400 0.000
H5 -1.803 -0.254 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36001.20571.11291.9129
O21.36002.25132.07460.9700
O31.20572.25132.04533.0256
H41.11292.07462.04532.1289
H51.91290.97003.02562.1289

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 109.228 O2 C1 O3 122.564
O2 C1 H4 113.682 O3 C1 H4 123.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.156      
2 O -0.303      
3 O -0.098      
4 H 0.163      
5 H 0.395      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.909 1.828 0.000 4.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.343 -1.473 0.000
y -1.473 -17.131 0.000
z 0.000 0.000 -16.816
Traceless
 xyz
x 1.631 -1.473 0.000
y -1.473 -1.052 0.000
z 0.000 0.000 -0.579
Polar
3z2-r2-1.158
x2-y21.788
xy-1.473
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.755 0.111 0.000
y 0.111 2.338 0.000
z 0.000 0.000 1.530


<r2> (average value of r2) Å2
<r2> 32.355
(<r2>)1/2 5.688