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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-189.695641
Energy at 298.15K-189.698379
HF Energy-189.695641
Nuclear repulsion energy70.281460
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' 3768 3574 56.36 68.99 0.29 0.45
2 A' 3117 2957 53.52 98.76 0.28 0.44
3 A' 1893 1796 338.20 5.79 0.24 0.39
4 A' 1435 1361 5.78 9.11 0.62 0.77
5 A' 1347 1278 14.90 0.71 0.36 0.53
6 A' 1179 1119 246.55 2.31 0.19 0.32
7 A' 637 604 54.78 3.78 0.61 0.76
8 A" 1071 1016 0.64 2.39 0.75 0.86
9 A" 713 676 165.96 1.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7580.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7189.8 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/6-31G*
ABC
2.59241 0.40376 0.34935

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 -0.436 0.000
O3 1.159 0.105 0.000
H4 -0.377 1.452 0.000
H5 -0.651 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33981.20131.09801.8686
O21.33982.25491.99770.9720
O31.20132.25492.04322.3099
H41.09801.99772.04322.7962
H51.86860.97202.30992.7962

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 106.774 O2 C1 O3 124.997
O2 C1 H4 109.660 O3 C1 H4 125.343
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 0.367      
2 O -0.544      
3 O -0.422      
4 H 0.171      
5 H 0.429      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.416 -0.396 0.000 1.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.661 -0.049 0.000
y -0.049 -12.349 0.000
z 0.000 0.000 -16.572
Traceless
 xyz
x -7.201 -0.049 0.000
y -0.049 6.768 0.000
z 0.000 0.000 0.433
Polar
3z2-r20.866
x2-y2-9.313
xy-0.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.054 0.040 0.000
y 0.040 2.742 0.000
z 0.000 0.000 1.314


<r2> (average value of r2) Å2
<r2> 36.881
(<r2>)1/2 6.073

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-189.687025
Energy at 298.15K 
HF Energy-189.687025
Nuclear repulsion energy70.059721
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' 3832 3634 56.32 84.56 0.29 0.46
2 A' 3006 2851 97.31 87.75 0.28 0.44
3 A' 1939 1839 280.80 7.56 0.20 0.33
4 A' 1463 1388 2.71 8.13 0.64 0.78
5 A' 1323 1254 350.12 3.45 0.59 0.74
6 A' 1164 1104 26.36 7.21 0.38 0.55
7 A' 670 636 9.91 0.99 0.72 0.84
8 A" 1056 1002 1.26 2.67 0.75 0.86
9 A" 538 510 102.91 1.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7494.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7108.6 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 wB97X-D/6-31G*
ABC
2.91477 0.39076 0.34457

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 -0.619 0.000
O3 1.179 0.191 0.000
H4 -0.458 1.390 0.000
H5 -1.793 -0.256 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34531.19451.10621.9035
O21.34532.22902.05660.9666
O31.19452.22902.02913.0055
H41.10622.05662.02912.1190
H51.90350.96663.00552.1190

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 109.753 O2 C1 O3 122.597
O2 C1 H4 113.692 O3 C1 H4 123.711
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 0.372      
2 O -0.538      
3 O -0.395      
4 H 0.131      
5 H 0.429      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.695 1.589 0.000 4.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.120 -1.247 0.000
y -1.247 -17.093 0.000
z 0.000 0.000 -16.580
Traceless
 xyz
x 1.717 -1.247 0.000
y -1.247 -1.243 0.000
z 0.000 0.000 -0.474
Polar
3z2-r2-0.948
x2-y21.974
xy-1.247
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.605 0.071 0.000
y 0.071 2.318 0.000
z 0.000 0.000 1.316


<r2> (average value of r2) Å2
<r2> 37.385
(<r2>)1/2 6.114