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

using model chemistry: B3LYP/SDD

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/SDD
 hartrees
Energy at 0K-189.731156
Energy at 298.15K-189.733821
HF Energy-189.731156
Nuclear repulsion energy68.455628
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/SDD
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' 3639 3499 36.31 87.48 0.28 0.44
2 A' 3157 3034 36.70 101.47 0.27 0.42
3 A' 1701 1635 323.32 6.02 0.20 0.33
4 A' 1405 1350 3.96 11.38 0.60 0.75
5 A' 1269 1220 6.61 1.91 0.55 0.71
6 A' 1058 1017 269.44 4.34 0.20 0.33
7 A' 589 566 46.60 6.07 0.57 0.73
8 A" 1034 994 13.39 0.45 0.75 0.86
9 A" 673 647 222.25 2.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7262.4 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 6981.4 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/SDD
ABC
2.49097 0.38040 0.33001

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
O2 -1.051 -0.458 0.000
O3 1.193 0.123 0.000
H4 -0.401 1.455 0.000
H5 -0.740 -1.393 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37961.23391.09491.9731
O21.37962.31772.02030.9855
O31.23392.31772.07792.4560
H41.09492.02032.07792.8681
H51.97310.98552.45602.8681

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 111.999 O2 C1 O3 124.861
O2 C1 H4 108.920 O3 C1 H4 126.219
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.065      
2 O -0.418      
3 O -0.244      
4 H 0.212      
5 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.472 -0.383 0.000 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.526 0.047 0.000
y 0.047 -12.097 0.000
z 0.000 0.000 -17.093
Traceless
 xyz
x -8.931 0.047 0.000
y 0.047 8.213 0.000
z 0.000 0.000 0.719
Polar
3z2-r21.437
x2-y2-11.429
xy0.047
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.314 0.142 0.000
y 0.142 2.697 0.000
z 0.000 0.000 1.220


<r2> (average value of r2) Å2
<r2> 38.901
(<r2>)1/2 6.237

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-189.721250
Energy at 298.15K 
HF Energy-189.721250
Nuclear repulsion energy68.304687
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/SDD
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' 3674 3532 32.95 127.04 0.29 0.45
2 A' 3021 2904 85.42 91.71 0.30 0.46
3 A' 1758 1690 263.55 9.69 0.15 0.26
4 A' 1409 1354 0.06 9.65 0.66 0.79
5 A' 1170 1125 289.05 8.23 0.74 0.85
6 A' 1064 1023 86.91 9.27 0.31 0.47
7 A' 620 596 9.49 1.27 0.70 0.82
8 A" 1005 967 1.37 0.44 0.75 0.86
9 A" 494 475 142.75 3.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7108.3 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 6833.2 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 B3LYP/SDD
ABC
2.79013 0.37012 0.32678

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.402 0.000
O2 -0.919 -0.636 0.000
O3 1.209 0.200 0.000
H4 -0.462 1.406 0.000
H5 -1.852 -0.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.38721.22541.10521.9923
O21.38722.28662.09330.9817
O31.22542.28662.06063.1068
H41.10522.09332.06062.2252
H51.99230.98173.10682.2252

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 113.388 O2 C1 O3 122.014
O2 C1 H4 113.771 O3 C1 H4 124.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.065      
2 O -0.403      
3 O -0.205      
4 H 0.174      
5 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.094 2.144 0.000 4.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.717 -1.411 0.000
y -1.411 -17.727 0.000
z 0.000 0.000 -17.081
Traceless
 xyz
x 1.687 -1.411 0.000
y -1.411 -1.328 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.718
x2-y22.010
xy-1.411
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.995 0.217 0.000
y 0.217 2.218 0.000
z 0.000 0.000 1.219


<r2> (average value of r2) Å2
<r2> 39.233
(<r2>)1/2 6.264