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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-189.603171
Energy at 298.15K-189.605921
HF Energy-189.603171
Nuclear repulsion energy70.526653
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 PBE1PBE/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' 3765 3608 37.39 76.59 0.30 0.46
2 A' 3086 2958 57.96 111.31 0.28 0.44
3 A' 1879 1801 367.83 5.66 0.24 0.39
4 A' 1424 1365 5.17 9.49 0.63 0.78
5 A' 1332 1277 9.44 0.39 0.63 0.78
6 A' 1171 1122 254.65 1.80 0.21 0.35
7 A' 640 614 53.67 4.34 0.58 0.73
8 A" 1062 1018 1.65 1.55 0.75 0.86
9 A" 730 699 172.25 1.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7543.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7230.7 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 PBE1PBE/6-311G*
ABC
2.61877 0.40601 0.35151

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 -0.439 0.000
O3 1.155 0.111 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
C11.33581.19461.09891.8703
O21.33582.24771.99210.9675
O31.19462.24772.03822.3164
H41.09891.99212.03822.7942
H51.87030.96752.31642.7942

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 107.506 O2 C1 O3 125.220
O2 C1 H4 109.425 O3 C1 H4 125.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.190      
2 O -0.470      
3 O -0.325      
4 H 0.204      
5 H 0.402      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.364 -0.458 0.000 1.439
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.983 -0.058 0.000
y -0.058 -12.469 0.000
z 0.000 0.000 -16.782
Traceless
 xyz
x -7.358 -0.058 0.000
y -0.058 6.914 0.000
z 0.000 0.000 0.444
Polar
3z2-r20.887
x2-y2-9.515
xy-0.058
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.148 0.049 0.000
y 0.049 2.857 0.000
z 0.000 0.000 1.418


<r2> (average value of r2) Å2
<r2> 36.872
(<r2>)1/2 6.072

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-189.594234
Energy at 298.15K 
HF Energy-189.594234
Nuclear repulsion energy70.290549
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 PBE1PBE/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' 3828 3669 35.87 94.33 0.31 0.47
2 A' 2977 2854 110.14 103.13 0.28 0.44
3 A' 1926 1846 299.76 8.46 0.21 0.35
4 A' 1450 1390 2.62 7.25 0.66 0.80
5 A' 1310 1255 352.87 3.94 0.66 0.80
6 A' 1140 1092 30.86 6.77 0.48 0.65
7 A' 674 646 10.85 0.81 0.70 0.82
8 A" 1046 1003 0.84 2.02 0.75 0.86
9 A" 545 522 111.55 2.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7447.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7138.2 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 PBE1PBE/6-311G*
ABC
2.94826 0.39258 0.34645

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 -0.466 1.384 0.000
H5 -1.787 -0.270 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34291.18741.10721.9017
O21.34292.22362.05280.9623
O31.18742.22362.02302.9977
H41.10722.05282.02302.1172
H51.90170.96232.99772.1172

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 110.073 O2 C1 O3 122.881
O2 C1 H4 113.479 O3 C1 H4 123.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.193      
2 O -0.458      
3 O -0.297      
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
  -3.699 1.600 0.000 4.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.200 -1.249 0.000
y -1.249 -17.373 0.000
z 0.000 0.000 -16.792
Traceless
 xyz
x 1.883 -1.249 0.000
y -1.249 -1.377 0.000
z 0.000 0.000 -0.505
Polar
3z2-r2-1.011
x2-y22.173
xy-1.249
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.739 0.088 0.000
y 0.088 2.388 0.000
z 0.000 0.000 1.419


<r2> (average value of r2) Å2
<r2> 37.360
(<r2>)1/2 6.112