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	hartrees
Energy at 0K	-266.020836
Energy at 298.15K	-266.024264
Counterpoise corrected energy	-266.020523
CP Energy at 298.15K	-266.023918
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	115.608784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3774	92.12
2	A	3693	3656	48.90
3	A	3621	3585	49.72
4	A	2991	2961	13.07
5	A	1770	1752	325.53
6	A	1593	1577	83.15
7	A	1355	1341	6.06
8	A	1238	1225	2.11
9	A	1065	1054	248.39
10	A	1013	1003	4.24
11	A	657	650	126.07
12	A	604	598	33.07
13	A	353	349	101.59
14	A	240	237	105.37
15	A	124	123	6.09
16	A	81	80	96.06
17	A	53	52	30.29
18	A	51	51	6.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.246	0.915	0.012
C2	0.860	-0.302	0.038
H3	0.953	1.587	-0.069
O4	-2.432	-0.334	-0.070
H5	-3.264	-0.098	0.365
H6	-1.883	0.467	-0.012
H7	0.093	-1.093	0.120
O8	2.053	-0.462	-0.021

	O1	C2	H3	O4	H5	H6	H7	O8
O1		1.3626	0.9790	2.9556	3.6705	2.1762	2.0159	2.2719
C2	1.3626		1.8941	3.2938	4.1424	2.8495	1.1050	1.2050
H3	0.9790	1.8941		3.8916	4.5619	3.0500	2.8207	2.3268
O4	2.9556	3.2938	3.8916		0.9683	0.9719	2.6432	4.4867
H5	3.6705	4.1424	4.5619	0.9683		1.5388	3.5102	5.3436
H6	2.1762	2.8495	3.0500	0.9719	1.5388		2.5210	4.0445
H7	2.0159	1.1050	2.8207	2.6432	3.5102	2.5210		2.0635
O8	2.2719	1.2050	2.3268	4.4867	5.3436	4.0445	2.0635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	63.751	H1	O3	H5	21.734
H1	O3	C6	22.305	O2	H1	O3	106.834
O3	C6	O7	59.947	O3	C6	H8	34.850
H5	O3	C6	4.396	O7	C6	H8	25.176

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.396
2	C	0.701
3	H	0.193
4	O	-0.357
5	H	0.153
6	H	0.208
7	H	0.090
8	O	-0.593

	x	y	z	Total
	-1.485	2.312	0.780	2.857
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)