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

using model chemistry: B97D3/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-189.690971
Energy at 298.15K-189.693658
HF Energy-189.690971
Nuclear repulsion energy69.513829
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/daug-cc-pVDZ
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' 3622 3622 40.54 86.53 0.17 0.29
2 A' 2994 2994 52.05 137.21 0.26 0.41
3 A' 1756 1756 340.73 15.34 0.08 0.15
4 A' 1360 1360 1.36 5.33 0.70 0.82
5 A' 1264 1264 3.69 2.30 0.23 0.38
6 A' 1079 1079 241.23 2.93 0.37 0.54
7 A' 605 605 34.90 3.73 0.31 0.47
8 A" 1010 1010 4.18 1.39 0.75 0.86
9 A" 675 675 122.08 0.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7182.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7182.1 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/daug-cc-pVDZ
ABC
2.55628 0.39348 0.34099

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
O2 -1.041 -0.449 0.000
O3 1.172 0.117 0.000
H4 -0.391 1.461 0.000
H5 -0.654 -1.347 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.35921.21141.10771.8886
O21.35922.28372.01780.9774
O31.21142.28372.06152.3400
H41.10772.01782.06152.8203
H51.88860.97742.34002.8203

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 106.712 O2 C1 O3 125.250
O2 C1 H4 109.335 O3 C1 H4 125.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.158      
2 O -0.467      
3 O -0.576      
4 H -0.431      
5 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.474 -0.288 0.000 1.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.141 -0.049 0.000
y -0.049 -13.089 0.000
z 0.000 0.000 -17.192
Traceless
 xyz
x -7.000 -0.049 0.000
y -0.049 6.578 0.000
z 0.000 0.000 0.423
Polar
3z2-r20.846
x2-y2-9.052
xy-0.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.331 0.136 0.000
y 0.136 3.858 0.000
z 0.000 0.000 2.545


<r2> (average value of r2) Å2
<r2> 37.898
(<r2>)1/2 6.156

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVDZ
 hartrees
Energy at 0K-189.684889
Energy at 298.15K 
HF Energy-189.684889
Nuclear repulsion energy69.323013
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/daug-cc-pVDZ
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' 3679 3679 32.79 137.11 0.21 0.34
2 A' 2899 2899 92.82 130.99 0.25 0.41
3 A' 1798 1798 273.80 21.56 0.16 0.28
4 A' 1366 1366 0.18 3.64 0.61 0.76
5 A' 1244 1244 264.70 3.09 0.46 0.63
6 A' 1061 1061 65.44 10.79 0.43 0.60
7 A' 631 631 8.61 0.28 0.55 0.71
8 A" 986 986 0.26 1.69 0.75 0.86
9 A" 545 545 75.48 0.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7105.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7105.4 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/daug-cc-pVDZ
ABC
2.82838 0.38311 0.33741

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 -0.904 -0.633 0.000
O3 1.189 0.197 0.000
H4 -0.472 1.401 0.000
H5 -1.803 -0.261 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36601.20461.11491.9175
O21.36602.25182.07910.9727
O31.20462.25182.05153.0270
H41.11492.07912.05152.1293
H51.91750.97273.02702.1293

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 108.991 O2 C1 O3 122.195
O2 C1 H4 113.481 O3 C1 H4 124.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.327      
2 O -0.791      
3 O -0.586      
4 H -0.391      
5 H 0.441      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.472 1.461 0.000 3.767
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.124 -1.173 0.000
y -1.173 -17.569 0.000
z 0.000 0.000 -17.196
Traceless
 xyz
x 1.258 -1.173 0.000
y -1.173 -0.909 0.000
z 0.000 0.000 -0.350
Polar
3z2-r2-0.699
x2-y21.445
xy-1.173
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.895 0.151 0.000
y 0.151 3.579 0.000
z 0.000 0.000 2.566


<r2> (average value of r2) Å2
<r2> 38.383
(<r2>)1/2 6.195