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: PBE1PBE/aug-cc-pVDZ

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 PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-189.590222
Energy at 298.15K-189.592950
HF Energy-189.590222
Nuclear repulsion energy70.232823
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 PBE1PBE/aug-cc-pVDZ
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' 3771 3626 63.53 71.31 0.17 0.29
2 A' 3087 2969 39.09 119.22 0.24 0.38
3 A' 1842 1771 377.16 11.76 0.13 0.23
4 A' 1390 1336 2.70 4.72 0.63 0.77
5 A' 1312 1262 14.76 2.28 0.17 0.29
6 A' 1152 1108 242.47 2.21 0.24 0.39
7 A' 629 605 46.07 3.06 0.33 0.49
8 A" 1057 1016 2.49 1.09 0.75 0.86
9 A" 688 662 137.97 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7464.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7177.4 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 PBE1PBE/aug-cc-pVDZ
ABC
2.58431 0.40334 0.34889

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
O2 -1.031 -0.437 0.000
O3 1.159 0.105 0.000
H4 -0.374 1.459 0.000
H5 -0.655 -1.331 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34061.20161.10381.8708
O21.34062.25582.00630.9702
O31.20162.25582.04612.3142
H41.10382.00632.04612.8048
H51.87080.97022.31422.8048

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 107.011 O2 C1 O3 124.988
O2 C1 H4 109.944 O3 C1 H4 125.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.830      
2 O -0.330      
3 O -0.439      
4 H -0.174      
5 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.546 -0.265 0.000 1.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.239 -0.005 0.000
y -0.005 -12.895 0.000
z 0.000 0.000 -17.122
Traceless
 xyz
x -7.231 -0.005 0.000
y -0.005 6.785 0.000
z 0.000 0.000 0.445
Polar
3z2-r20.891
x2-y2-9.344
xy-0.005
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.002 0.072 0.000
y 0.072 3.502 0.000
z 0.000 0.000 2.315


<r2> (average value of r2) Å2
<r2> 37.275
(<r2>)1/2 6.105

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-189.583625
Energy at 298.15K 
HF Energy-189.583625
Nuclear repulsion energy70.009761
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 PBE1PBE/aug-cc-pVDZ
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' 3839 3692 64.49 97.96 0.20 0.33
2 A' 3001 2886 72.97 113.94 0.23 0.37
3 A' 1884 1812 313.88 14.80 0.19 0.33
4 A' 1402 1348 0.52 3.76 0.53 0.69
5 A' 1293 1243 324.15 1.48 0.74 0.85
6 A' 1129 1086 32.17 9.33 0.34 0.51
7 A' 660 634 8.93 0.41 0.45 0.62
8 A" 1034 994 0.04 1.26 0.75 0.86
9 A" 541 520 83.16 0.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7390.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7107.1 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 PBE1PBE/aug-cc-pVDZ
ABC
2.88974 0.39091 0.34433

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.385 0.000
O2 -0.897 -0.620 0.000
O3 1.179 0.189 0.000
H4 -0.460 1.395 0.000
H5 -1.791 -0.256 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34751.19491.11031.9024
O21.34752.22862.06280.9651
O31.19492.22862.03463.0033
H41.11032.06282.03462.1215
H51.90240.96513.00332.1215

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 109.587 O2 C1 O3 122.346
O2 C1 H4 113.779 O3 C1 H4 123.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.856      
2 O -0.388      
3 O -0.452      
4 H -0.189      
5 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.638 1.546 0.000 3.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.046 -1.209 0.000
y -1.209 -17.472 0.000
z 0.000 0.000 -17.129
Traceless
 xyz
x 1.254 -1.209 0.000
y -1.209 -0.884 0.000
z 0.000 0.000 -0.370
Polar
3z2-r2-0.741
x2-y21.425
xy-1.209
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.482 0.097 0.000
y 0.097 3.234 0.000
z 0.000 0.000 2.325


<r2> (average value of r2) Å2
<r2> 37.793
(<r2>)1/2 6.148