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: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-189.727026
Energy at 298.15K-189.729708
HF Energy-189.727026
Nuclear repulsion energy69.220026
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 BLYP/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' 3563 3536 22.20 90.36 0.29 0.44
2 A' 2972 2949 56.94 114.49 0.29 0.45
3 A' 1769 1756 266.52 5.48 0.18 0.30
4 A' 1373 1362 2.34 11.44 0.68 0.81
5 A' 1273 1263 4.52 0.91 0.34 0.51
6 A' 1076 1068 216.61 2.10 0.27 0.42
7 A' 599 595 41.60 4.93 0.59 0.74
8 A" 1006 998 2.84 2.43 0.75 0.86
9 A" 696 691 132.05 3.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7164.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7108.8 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 BLYP/6-31G**
ABC
2.54137 0.39003 0.33813

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
O2 -1.047 -0.450 0.000
O3 1.177 0.116 0.000
H4 -0.397 1.461 0.000
H5 -0.644 -1.349 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.36481.21731.10811.8885
O21.36482.29472.01750.9856
O31.21732.29472.07052.3372
H41.10812.01752.07052.8204
H51.88850.98562.33722.8204

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 105.787 O2 C1 O3 125.324
O2 C1 H4 108.895 O3 C1 H4 125.781
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.386      
2 O -0.403      
3 O -0.382      
4 H 0.094      
5 H 0.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.306 -0.453 0.000 1.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.334 -0.049 0.000
y -0.049 -12.798 0.000
z 0.000 0.000 -16.634
Traceless
 xyz
x -6.619 -0.049 0.000
y -0.049 6.187 0.000
z 0.000 0.000 0.432
Polar
3z2-r20.864
x2-y2-8.537
xy-0.049
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.239 0.104 0.000
y 0.104 3.071 0.000
z 0.000 0.000 1.353


<r2> (average value of r2) Å2
<r2> 37.761
(<r2>)1/2 6.145

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-189.719453
Energy at 298.15K 
HF Energy-189.719453
Nuclear repulsion energy69.019445
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 BLYP/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' 3612 3584 15.68 128.33 0.29 0.45
2 A' 2861 2839 102.68 92.93 0.30 0.46
3 A' 1817 1803 212.73 9.41 0.21 0.34
4 A' 1395 1384 0.38 8.85 0.66 0.80
5 A' 1237 1228 269.88 6.20 0.75 0.86
6 A' 1072 1063 46.92 8.89 0.38 0.55
7 A' 629 624 7.94 0.68 0.74 0.85
8 A" 993 986 0.26 2.92 0.75 0.86
9 A" 535 531 81.56 4.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7075.7 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7021.3 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 BLYP/6-31G**
ABC
2.82084 0.37924 0.33429

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.390 0.000
O2 -0.909 -0.635 0.000
O3 1.195 0.199 0.000
H4 -0.475 1.401 0.000
H5 -1.812 -0.252 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.37061.21051.11641.9230
O21.37062.26372.08200.9808
O31.21052.26372.05763.0412
H41.11642.08202.05762.1268
H51.92300.98083.04122.1268

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 108.592 O2 C1 O3 122.448
O2 C1 H4 113.282 O3 C1 H4 124.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.393      
2 O -0.397      
3 O -0.359      
4 H 0.057      
5 H 0.305      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.385 1.369 0.000 3.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.252 -1.088 0.000
y -1.088 -17.226 0.000
z 0.000 0.000 -16.637
Traceless
 xyz
x 1.680 -1.088 0.000
y -1.088 -1.281 0.000
z 0.000 0.000 -0.398
Polar
3z2-r2-0.797
x2-y21.974
xy-1.088
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.990 0.130 0.000
y 0.130 2.503 0.000
z 0.000 0.000 1.354


<r2> (average value of r2) Å2
<r2> 38.263
(<r2>)1/2 6.186