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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-38.743415
Energy at 298.15K-38.746061
HF Energy-38.743415
Nuclear repulsion energy38.246956
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 B3LYP/CEP-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' 3644 3529 32.44 90.41 0.28 0.44
2 A' 3147 3047 39.62 111.45 0.28 0.44
3 A' 1670 1617 304.35 7.45 0.19 0.32
4 A' 1380 1336 4.60 10.89 0.61 0.76
5 A' 1255 1215 7.58 2.84 0.58 0.74
6 A' 1048 1015 273.39 4.57 0.25 0.40
7 A' 582 564 49.18 6.51 0.54 0.70
8 A" 1017 984 15.87 0.22 0.75 0.86
9 A" 656 635 220.37 3.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7198.8 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 6971.4 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 B3LYP/CEP-31G
ABC
2.45382 0.37477 0.32512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.440 0.000
O2 -1.060 -0.460 0.000
O3 1.202 0.121 0.000
H4 -0.396 1.468 0.000
H5 -0.741 -1.397 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39081.24351.10141.9811
O21.39082.33552.03950.9899
O31.24352.33552.08942.4659
H41.10142.03952.08942.8860
H51.98110.98992.46592.8860

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 111.535 O2 C1 O3 124.802
O2 C1 H4 109.297 O3 C1 H4 125.901
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.167      
2 O -0.297      
3 O -0.117      
4 H 0.216      
5 H 0.365      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.526 -0.286 0.000 1.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.946 0.022 0.000
y 0.022 -12.012 0.000
z 0.000 0.000 -17.176
Traceless
 xyz
x -9.352 0.022 0.000
y 0.022 8.549 0.000
z 0.000 0.000 0.803
Polar
3z2-r21.606
x2-y2-11.933
xy0.022
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.348 0.149 0.000
y 0.149 2.723 0.000
z 0.000 0.000 1.322


<r2> (average value of r2) Å2
<r2> 33.419
(<r2>)1/2 5.781

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G
 hartrees
Energy at 0K-38.733741
Energy at 298.15K 
HF Energy-38.733741
Nuclear repulsion energy38.108540
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 B3LYP/CEP-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' 3681 3564 26.39 131.92 0.29 0.45
2 A' 3020 2925 98.20 96.48 0.31 0.48
3 A' 1727 1672 239.03 11.70 0.15 0.27
4 A' 1400 1356 0.77 8.45 0.65 0.79
5 A' 1158 1122 298.26 9.86 0.75 0.86
6 A' 1052 1019 80.60 11.15 0.34 0.50
7 A' 611 592 10.29 1.10 0.67 0.80
8 A" 985 954 2.48 0.23 0.75 0.86
9 A" 480 465 136.64 4.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7057.5 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 6834.5 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 B3LYP/CEP-31G
ABC
2.73351 0.36526 0.32221

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.407 0.000
O2 -0.927 -0.641 0.000
O3 1.217 0.199 0.000
H4 -0.458 1.420 0.000
H5 -1.862 -0.327 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.39931.23451.11092.0014
O21.39932.30232.11340.9861
O31.23452.30232.07223.1231
H41.11092.11342.07222.2412
H52.00140.98613.12312.2412

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 112.927 O2 C1 O3 121.753
O2 C1 H4 114.195 O3 C1 H4 124.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.152      
2 O -0.290      
3 O -0.083      
4 H 0.181      
5 H 0.343      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.172 2.258 0.000 4.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.043 -1.495 0.000
y -1.495 -17.721 0.000
z 0.000 0.000 -17.157
Traceless
 xyz
x 1.396 -1.495 0.000
y -1.495 -1.120 0.000
z 0.000 0.000 -0.275
Polar
3z2-r2-0.551
x2-y21.677
xy-1.495
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.081 0.216 0.000
y 0.216 2.229 0.000
z 0.000 0.000 1.315


<r2> (average value of r2) Å2
<r2> 33.803
(<r2>)1/2 5.814