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

using model chemistry: PBEPBEultrafine/3-21G

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 PBEPBEultrafine/3-21G
 hartrees
Energy at 0K-188.498079
Energy at 298.15K-188.500751
HF Energy-188.498079
Nuclear repulsion energy68.241877
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 PBEPBEultrafine/3-21G
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' 3309 3279 3.32 107.13 0.32 0.49
2 A' 2997 2969 53.69 116.52 0.29 0.45
3 A' 1709 1693 183.95 3.31 0.18 0.30
4 A' 1376 1364 0.66 14.15 0.71 0.83
5 A' 1289 1277 4.96 0.92 0.35 0.52
6 A' 1020 1011 189.29 2.59 0.23 0.37
7 A' 583 578 44.88 5.41 0.63 0.77
8 A" 1030 1020 12.69 1.96 0.75 0.86
9 A" 696 689 156.38 5.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7003.4 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6939.6 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 PBEPBEultrafine/3-21G
ABC
2.48339 0.37855 0.32848

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
O2 -1.057 -0.464 0.000
O3 1.193 0.131 0.000
H4 -0.434 1.450 0.000
H5 -0.659 -1.396 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38781.23141.10361.9460
O21.38782.32762.01301.0130
O31.23142.32762.09442.4005
H41.10362.01302.09442.8546
H51.94601.01302.40052.8546

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 107.269 O2 C1 O3 125.307
O2 C1 H4 107.252 O3 C1 H4 127.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.338      
2 O -0.487      
3 O -0.418      
4 H 0.212      
5 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.114 -0.607 0.000 1.269
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.749 -0.109 0.000
y -0.109 -12.458 0.000
z 0.000 0.000 -16.639
Traceless
 xyz
x -7.200 -0.109 0.000
y -0.109 6.736 0.000
z 0.000 0.000 0.464
Polar
3z2-r20.929
x2-y2-9.291
xy-0.109
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.878 0.124 0.000
y 0.124 2.802 0.000
z 0.000 0.000 0.908


<r2> (average value of r2) Å2
<r2> 38.584
(<r2>)1/2 6.212

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBEPBEultrafine/3-21G
 hartrees
Energy at 0K-188.488045
Energy at 298.15K 
HF Energy-188.488045
Nuclear repulsion energy68.113560
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 PBEPBEultrafine/3-21G
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' 3339 3309 3.68 145.69 0.31 0.47
2 A' 2855 2829 108.42 87.10 0.33 0.49
3 A' 1772 1756 147.63 6.08 0.16 0.28
4 A' 1406 1393 0.05 12.05 0.70 0.82
5 A' 1186 1175 208.90 10.95 0.74 0.85
6 A' 1056 1046 76.49 8.21 0.28 0.44
7 A' 619 613 7.81 0.72 0.75 0.86
8 A" 1019 1010 0.10 2.58 0.75 0.86
9 A" 511 507 102.25 5.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6881.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6818.6 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 PBEPBEultrafine/3-21G
ABC
2.74466 0.36994 0.32600

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.401 0.000
O2 -0.916 -0.647 0.000
O3 1.209 0.205 0.000
H4 -0.487 1.403 0.000
H5 -1.853 -0.273 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39181.22471.11431.9714
O21.39182.28962.09401.0078
O31.22472.28962.07673.0986
H41.11432.09402.07672.1619
H51.97141.00783.09862.1619

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 109.441 O2 C1 O3 121.966
O2 C1 H4 112.885 O3 C1 H4 125.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.369      
2 O -0.488      
3 O -0.397      
4 H 0.159      
5 H 0.357      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.461 1.530 0.000 3.784
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.932 -1.130 0.000
y -1.130 -17.407 0.000
z 0.000 0.000 -16.633
Traceless
 xyz
x 2.088 -1.130 0.000
y -1.130 -1.625 0.000
z 0.000 0.000 -0.463
Polar
3z2-r2-0.926
x2-y22.475
xy-1.130
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.728 0.148 0.000
y 0.148 2.140 0.000
z 0.000 0.000 0.898


<r2> (average value of r2) Å2
<r2> 38.964
(<r2>)1/2 6.242