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: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-189.568212
Energy at 298.15K-189.570947
HF Energy-189.568212
Nuclear repulsion energy70.275760
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 HSEh1PBE/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' 3723 3540 50.21 73.76 0.29 0.45
2 A' 3111 2958 54.13 102.15 0.28 0.44
3 A' 1889 1796 331.02 5.77 0.22 0.36
4 A' 1427 1357 4.93 9.49 0.64 0.78
5 A' 1341 1275 14.83 0.70 0.31 0.47
6 A' 1171 1114 235.34 2.11 0.22 0.36
7 A' 633 602 53.40 3.98 0.60 0.75
8 A" 1065 1013 0.87 2.39 0.75 0.86
9 A" 718 683 158.92 1.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7538.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7169.2 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 HSEh1PBE/6-31G*
ABC
2.60037 0.40337 0.34920

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
O2 -1.031 -0.435 0.000
O3 1.159 0.105 0.000
H4 -0.380 1.451 0.000
H5 -0.647 -1.330 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.33921.20121.09951.8654
O21.33922.25631.99560.9740
O31.20122.25632.04462.3074
H41.09951.99562.04462.7942
H51.86540.97402.30742.7942

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 106.420 O2 C1 O3 125.198
O2 C1 H4 109.445 O3 C1 H4 125.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 O -0.535      
3 O -0.412      
4 H 0.168      
5 H 0.424      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.389 -0.428 0.000 1.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.563 -0.040 0.000
y -0.040 -12.480 0.000
z 0.000 0.000 -16.609
Traceless
 xyz
x -7.019 -0.040 0.000
y -0.040 6.607 0.000
z 0.000 0.000 0.412
Polar
3z2-r20.824
x2-y2-9.084
xy-0.040
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.074 0.052 0.000
y 0.052 2.801 0.000
z 0.000 0.000 1.317


<r2> (average value of r2) Å2
<r2> 36.903
(<r2>)1/2 6.075

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-189.559688
Energy at 298.15K 
HF Energy-189.559688
Nuclear repulsion energy70.054824
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 HSEh1PBE/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' 3788 3602 48.15 94.65 0.30 0.46
2 A' 3002 2855 100.22 87.63 0.28 0.44
3 A' 1936 1841 272.70 8.23 0.20 0.33
4 A' 1454 1383 2.03 8.04 0.64 0.78
5 A' 1316 1252 341.99 3.77 0.64 0.78
6 A' 1157 1101 23.47 7.61 0.39 0.56
7 A' 666 634 9.40 0.83 0.74 0.85
8 A" 1051 1000 1.17 2.67 0.75 0.86
9 A" 542 516 99.28 2.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7456.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 7091.3 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 HSEh1PBE/6-31G*
ABC
2.91649 0.39070 0.34454

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.382 0.000
O2 -0.897 -0.620 0.000
O3 1.179 0.191 0.000
H4 -0.461 1.389 0.000
H5 -1.793 -0.251 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.34491.19451.10751.9009
O21.34492.22942.05560.9684
O31.19452.22942.03083.0045
H41.10752.05562.03082.1121
H51.90090.96843.00452.1121

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 109.436 O2 C1 O3 122.683
O2 C1 H4 113.545 O3 C1 H4 123.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 O -0.530      
3 O -0.385      
4 H 0.128      
5 H 0.426      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.625 1.526 0.000 3.933
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.120 -1.212 0.000
y -1.212 -17.153 0.000
z 0.000 0.000 -16.617
Traceless
 xyz
x 1.765 -1.212 0.000
y -1.212 -1.284 0.000
z 0.000 0.000 -0.481
Polar
3z2-r2-0.962
x2-y22.033
xy-1.212
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.670 0.082 0.000
y 0.082 2.341 0.000
z 0.000 0.000 1.319


<r2> (average value of r2) Å2
<r2> 37.405
(<r2>)1/2 6.116