return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-189.618123
Energy at 298.15K-189.620828
HF Energy-189.618123
Nuclear repulsion energy69.210100
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 B1B95/6-31G
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' 3651 3482 36.93 92.00 0.31 0.47
2 A' 3189 3041 34.52 108.08 0.27 0.43
3 A' 1771 1689 284.42 5.03 0.27 0.43
4 A' 1422 1356 4.61 10.37 0.64 0.78
5 A' 1311 1250 15.86 1.08 0.60 0.75
6 A' 1101 1050 260.54 3.45 0.17 0.29
7 A' 610 582 55.08 5.76 0.65 0.79
8 A" 1061 1012 6.31 1.77 0.75 0.86
9 A" 692 660 225.12 3.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7403.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 7060.8 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 B1B95/6-31G
ABC
2.53788 0.38958 0.33773

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
O2 -1.040 -0.448 0.000
O3 1.180 0.115 0.000
H4 -0.385 1.448 0.000
H5 -0.731 -1.376 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36161.22141.08811.9491
O21.36162.29072.00600.9787
O31.22142.29072.05592.4243
H41.08812.00602.05592.8456
H51.94910.97872.42432.8456

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 111.747 O2 C1 O3 124.870
O2 C1 H4 109.440 O3 C1 H4 125.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.353      
2 O -0.546      
3 O -0.394      
4 H 0.188      
5 H 0.399      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.365 -0.473 0.000 1.445
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.023 0.145 0.000
y 0.145 -12.122 0.000
z 0.000 0.000 -16.788
Traceless
 xyz
x -8.567 0.145 0.000
y 0.145 7.783 0.000
z 0.000 0.000 0.784
Polar
3z2-r21.568
x2-y2-10.901
xy0.145
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.159 0.106 0.000
y 0.106 2.666 0.000
z 0.000 0.000 1.064


<r2> (average value of r2) Å2
<r2> 38.108
(<r2>)1/2 6.173

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-189.608753
Energy at 298.15K 
HF Energy-189.608753
Nuclear repulsion energy69.092893
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 B1B95/6-31G
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' 3708 3536 40.23 116.82 0.30 0.46
2 A' 3064 2922 78.35 94.02 0.29 0.45
3 A' 1833 1748 237.07 7.29 0.17 0.29
4 A' 1455 1388 1.14 9.98 0.67 0.80
5 A' 1210 1154 338.36 6.78 0.61 0.76
6 A' 1119 1068 39.09 8.82 0.36 0.53
7 A' 649 619 10.29 1.44 0.74 0.85
8 A" 1044 996 0.06 2.03 0.75 0.86
9 A" 513 489 147.77 3.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7297.5 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 6959.6 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 B1B95/6-31G
ABC
2.85634 0.37902 0.33462

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.396 0.000
O2 -0.911 -0.623 0.000
O3 1.196 0.192 0.000
H4 -0.446 1.398 0.000
H5 -1.835 -0.318 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36691.21361.09721.9690
O21.36692.25952.07440.9733
O31.21362.25952.03783.0740
H41.09722.07442.03782.2079
H51.96900.97333.07402.2079

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 113.503 O2 C1 O3 122.120
O2 C1 H4 114.221 O3 C1 H4 123.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 O -0.540      
3 O -0.363      
4 H 0.145      
5 H 0.397      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.944 1.951 0.000 4.400
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.402 -1.235 0.000
y -1.235 -17.632 0.000
z 0.000 0.000 -16.791
Traceless
 xyz
x 1.810 -1.235 0.000
y -1.235 -1.535 0.000
z 0.000 0.000 -0.274
Polar
3z2-r2-0.548
x2-y22.230
xy-1.235
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.811 0.140 0.000
y 0.140 2.172 0.000
z 0.000 0.000 1.066


<r2> (average value of r2) Å2
<r2> 38.427
(<r2>)1/2 6.199