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	hartrees
Energy at 0K	-266.224370
Energy at 298.15K	-266.217621
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3756	103.46
2	A	3673	3541	201.07
3	A	3342	3223	636.08
4	A	3088	2977	74.58
5	A	1777	1713	363.83
6	A	1606	1549	158.07
7	A	1450	1398	2.70
8	A	1386	1336	18.14
9	A	1223	1180	233.12
10	A	1065	1027	13.06
11	A	935	901	157.45
12	A	695	670	46.78
13	A	597	576	176.37
14	A	381	368	87.51
15	A	273	263	119.86
16	A	222	214	23.34
17	A	194	187	45.69
18	A	173	167	14.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.409	0.968	-0.003
O2	-0.571	1.135	0.006
O3	1.887	-0.001	-0.085
C4	-1.204	-0.034	0.008
O5	-0.672	-1.132	0.004
H6	-2.293	0.106	0.017
H7	2.599	-0.068	0.562
H8	1.354	-0.816	-0.027

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9940	1.7691	1.8989	2.3618	2.8361	2.4881	2.0193
O2	0.9940		2.7088	1.3294	2.2687	2.0058	3.4360	2.7407
O3	1.7691	2.7088		3.0918	2.7985	4.1820	0.9648	0.9758
C4	1.8989	1.3294	3.0918		1.2193	1.0983	3.8429	2.6742
O5	2.3618	2.2687	2.7985	1.2193		2.0396	3.4844	2.0500
H6	2.8361	2.0058	4.1820	1.0983	2.0396		4.9253	3.7615
H7	2.4881	3.4360	0.9648	3.8429	3.4844	4.9253		1.5677
H8	2.0193	2.7407	0.9758	2.6742	2.0500	3.7615	1.5677

Number	Element	Mulliken
1	H	0.432
2	O	-0.443
3	O	-0.774
4	C	0.369
5	O	-0.497
6	H	0.132
7	H	0.377
8	H	0.404

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B3LYP_cp/6-31+G**

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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	x	y	z	Total
	0.823	0.157	1.283	1.533
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 HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYP_cp/6-31+G**

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)