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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*
 hartrees
Energy at 0K-189.620124
Energy at 298.15K-189.622874
HF Energy-189.620124
Nuclear repulsion energy70.516650
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/6-311G*
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' 3757 3605 36.71 77.32 0.30 0.46
2 A' 3083 2959 58.58 112.37 0.28 0.44
3 A' 1876 1800 367.28 5.63 0.24 0.39
4 A' 1424 1366 5.07 9.52 0.63 0.78
5 A' 1331 1278 8.42 0.38 0.65 0.79
6 A' 1168 1121 256.28 1.78 0.22 0.36
7 A' 640 614 53.17 4.37 0.58 0.73
8 A" 1062 1019 1.67 1.54 0.75 0.86
9 A" 729 700 171.95 1.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7535.3 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7230.9 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/6-311G*
ABC
2.61831 0.40586 0.35140

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
O2 -1.025 -0.440 0.000
O3 1.155 0.112 0.000
H4 -0.385 1.447 0.000
H5 -0.656 -1.334 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33631.19451.09871.8712
O21.33632.24811.99220.9677
O31.19452.24812.03802.3173
H41.09871.99222.03802.7946
H51.87120.96772.31732.7946

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 107.533 O2 C1 O3 125.217
O2 C1 H4 109.412 O3 C1 H4 125.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.187      
2 O -0.469      
3 O -0.323      
4 H 0.203      
5 H 0.401      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.363 -0.455 0.000 1.437
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.993 -0.062 0.000
y -0.062 -12.476 0.000
z 0.000 0.000 -16.787
Traceless
 xyz
x -7.361 -0.062 0.000
y -0.062 6.914 0.000
z 0.000 0.000 0.447
Polar
3z2-r20.894
x2-y2-9.517
xy-0.062
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.151 0.050 0.000
y 0.050 2.863 0.000
z 0.000 0.000 1.420


<r2> (average value of r2) Å2
<r2> 36.885
(<r2>)1/2 6.073

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-189.611198
Energy at 298.15K 
HF Energy-189.611198
Nuclear repulsion energy70.280981
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/6-311G*
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' 3820 3666 34.82 96.02 0.31 0.47
2 A' 2975 2854 111.35 104.11 0.28 0.44
3 A' 1922 1845 298.74 8.51 0.21 0.35
4 A' 1450 1391 2.48 7.26 0.66 0.80
5 A' 1308 1256 351.15 4.00 0.67 0.80
6 A' 1137 1091 33.13 6.75 0.48 0.65
7 A' 673 646 10.85 0.80 0.70 0.83
8 A" 1046 1004 0.83 2.01 0.75 0.86
9 A" 545 523 111.26 2.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7437.6 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 7137.2 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/6-311G*
ABC
2.94742 0.39246 0.34634

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.380 0.000
O2 -0.892 -0.624 0.000
O3 1.174 0.200 0.000
H4 -0.467 1.384 0.000
H5 -1.787 -0.272 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34341.18731.10701.9026
O21.34342.22392.05300.9625
O31.18732.22392.02302.9983
H41.10702.05302.02302.1180
H51.90260.96252.99832.1180

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 110.099 O2 C1 O3 122.870
O2 C1 H4 113.470 O3 C1 H4 123.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.190      
2 O -0.457      
3 O -0.296      
4 H 0.157      
5 H 0.406      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.696 1.600 0.000 4.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.211 -1.246 0.000
y -1.246 -17.380 0.000
z 0.000 0.000 -16.796
Traceless
 xyz
x 1.877 -1.246 0.000
y -1.246 -1.376 0.000
z 0.000 0.000 -0.501
Polar
3z2-r2-1.002
x2-y22.169
xy-1.246
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.747 0.089 0.000
y 0.089 2.391 0.000
z 0.000 0.000 1.421


<r2> (average value of r2) Å2
<r2> 37.373
(<r2>)1/2 6.113