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

using model chemistry: HF/cc-pVQZ

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 HF/cc-pVQZ
 hartrees
Energy at 0K-188.858593
Energy at 298.15K-188.861392
HF Energy-188.858593
Nuclear repulsion energy71.599553
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 HF/cc-pVQZ
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' 4088 3713 111.22 49.66 0.21 0.35
2 A' 3239 2942 45.32 90.08 0.23 0.38
3 A' 1994 1811 484.42 9.08 0.18 0.30
4 A' 1536 1395 10.05 4.29 0.49 0.66
5 A' 1420 1290 20.21 1.10 0.25 0.41
6 A' 1255 1140 297.25 1.78 0.08 0.15
7 A' 697 633 57.53 2.44 0.40 0.58
8 A" 1194 1084 0.19 0.79 0.75 0.86
9 A" 693 629 171.69 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8056.9 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 7318.9 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 HF/cc-pVQZ
ABC
2.68600 0.41859 0.36215

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 -1.006 -0.438 0.000
O3 1.136 0.114 0.000
H4 -0.365 1.435 0.000
H5 -0.669 -1.322 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.31841.17451.08441.8599
O21.31842.21171.97950.9456
O31.17452.21171.99952.3059
H41.08441.97951.99952.7731
H51.85990.94562.30592.7731

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 109.368 O2 C1 O3 124.944
O2 C1 H4 110.560 O3 C1 H4 124.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.526      
2 O -0.398      
3 O -0.449      
4 H 0.057      
5 H 0.264      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.710 -0.190 0.000 1.720
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.320 -0.123 0.000
y -0.123 -12.425 0.000
z 0.000 0.000 -16.774
Traceless
 xyz
x -7.720 -0.123 0.000
y -0.123 7.122 0.000
z 0.000 0.000 0.598
Polar
3z2-r21.196
x2-y2-9.895
xy-0.123
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.317 -0.001 0.000
y -0.001 2.882 0.000
z 0.000 0.000 1.946


<r2> (average value of r2) Å2
<r2> 36.194
(<r2>)1/2 6.016

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/cc-pVQZ
 hartrees
Energy at 0K-188.850974
Energy at 298.15K 
HF Energy-188.850974
Nuclear repulsion energy71.377174
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 HF/cc-pVQZ
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' 4158 3777 117.84 57.77 0.22 0.36
2 A' 3161 2871 73.97 86.14 0.23 0.37
3 A' 2039 1852 414.96 10.62 0.19 0.32
4 A' 1557 1415 4.17 3.81 0.53 0.70
5 A' 1406 1278 401.97 1.21 0.67 0.80
6 A' 1220 1108 39.26 5.44 0.22 0.37
7 A' 732 665 11.29 0.73 0.44 0.62
8 A" 1176 1068 2.31 0.89 0.75 0.86
9 A" 520 473 100.45 0.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7984.3 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 7253.0 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 HF/cc-pVQZ
ABC
3.05042 0.40404 0.35678

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.376 0.000
O2 -0.878 -0.616 0.000
O3 1.155 0.201 0.000
H4 -0.455 1.367 0.000
H5 -1.763 -0.297 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32441.16821.09021.8868
O21.32442.19062.02730.9406
O31.16822.19061.98752.9598
H41.09022.02731.98752.1165
H51.88680.94062.95982.1165

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 111.697 O2 C1 O3 122.886
O2 C1 H4 113.846 O3 C1 H4 123.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.515      
2 O -0.349      
3 O -0.404      
4 H -0.003      
5 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.934 1.682 0.000 4.279
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.917 -1.319 0.000
y -1.319 -17.183 0.000
z 0.000 0.000 -16.776
Traceless
 xyz
x 1.062 -1.319 0.000
y -1.319 -0.837 0.000
z 0.000 0.000 -0.226
Polar
3z2-r2-0.452
x2-y21.266
xy-1.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.675 0.041 0.000
y 0.041 2.644 0.000
z 0.000 0.000 1.943


<r2> (average value of r2) Å2
<r2> 36.694
(<r2>)1/2 6.058