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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-189.575155
Energy at 298.15K-189.577892
HF Energy-189.575155
Nuclear repulsion energy70.312618
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 HSEh1PBE/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' 3792 3619 52.97 73.57 0.28 0.44
2 A' 3092 2950 51.71 102.91 0.28 0.44
3 A' 1885 1799 327.43 5.87 0.22 0.37
4 A' 1420 1355 5.08 9.26 0.64 0.78
5 A' 1335 1274 18.61 0.91 0.33 0.49
6 A' 1166 1113 232.83 1.98 0.22 0.35
7 A' 633 604 53.73 3.98 0.60 0.75
8 A" 1067 1018 0.88 2.35 0.75 0.86
9 A" 713 680 156.67 1.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7551.5 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 7206.4 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 HSEh1PBE/6-31G**
ABC
2.59884 0.40391 0.34958

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
O2 -1.031 -0.434 0.000
O3 1.159 0.103 0.000
H4 -0.377 1.453 0.000
H5 -0.649 -1.326 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33841.20141.10001.8621
O21.33842.25481.99680.9702
O31.20142.25482.04502.3045
H41.10001.99682.04502.7919
H51.86210.97022.30452.7919

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 106.439 O2 C1 O3 125.106
O2 C1 H4 109.563 O3 C1 H4 125.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.411      
2 O -0.455      
3 O -0.422      
4 H 0.130      
5 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.409 -0.416 0.000 1.469
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.512 -0.026 0.000
y -0.026 -12.492 0.000
z 0.000 0.000 -16.570
Traceless
 xyz
x -6.981 -0.026 0.000
y -0.026 6.549 0.000
z 0.000 0.000 0.432
Polar
3z2-r20.864
x2-y2-9.019
xy-0.026
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.087 0.051 0.000
y 0.051 2.824 0.000
z 0.000 0.000 1.339


<r2> (average value of r2) Å2
<r2> 36.857
(<r2>)1/2 6.071

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-189.566820
Energy at 298.15K 
HF Energy-189.566820
Nuclear repulsion energy70.085121
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 HSEh1PBE/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' 3857 3681 52.25 93.08 0.28 0.44
2 A' 2988 2851 95.33 88.56 0.28 0.44
3 A' 1932 1844 273.71 8.19 0.21 0.34
4 A' 1448 1382 2.01 7.97 0.63 0.78
5 A' 1302 1242 349.09 3.53 0.60 0.75
6 A' 1153 1101 15.25 7.86 0.40 0.58
7 A' 667 636 9.35 0.82 0.74 0.85
8 A" 1053 1005 0.96 2.62 0.75 0.86
9 A" 536 512 96.63 2.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7467.4 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 7126.2 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 HSEh1PBE/6-31G**
ABC
2.91715 0.39099 0.34478

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.898 -0.618 0.000
O3 1.179 0.190 0.000
H4 -0.460 1.390 0.000
H5 -1.790 -0.251 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34421.19471.10771.8985
O21.34422.22882.05530.9648
O31.19472.22882.03123.0016
H41.10772.05532.03122.1120
H51.89850.96483.00162.1120

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 109.519 O2 C1 O3 122.660
O2 C1 H4 113.562 O3 C1 H4 123.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.417      
2 O -0.449      
3 O -0.395      
4 H 0.091      
5 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.616 1.505 0.000 3.917
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.153 -1.184 0.000
y -1.184 -17.096 0.000
z 0.000 0.000 -16.576
Traceless
 xyz
x 1.683 -1.184 0.000
y -1.184 -1.231 0.000
z 0.000 0.000 -0.452
Polar
3z2-r2-0.903
x2-y21.943
xy-1.184
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.688 0.080 0.000
y 0.080 2.359 0.000
z 0.000 0.000 1.340


<r2> (average value of r2) Å2
<r2> 37.370
(<r2>)1/2 6.113