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	hartrees
Energy at 0K	-266.226691
Energy at 298.15K	-266.231566
Counterpoise corrected energy	-266.225255
CP Energy at 298.15K	-266.230046
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.936619

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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.776	H1	O3	H7	128.609
H1	O3	H8	89.930	O2	H1	O3	156.289
O2	C4	O5	125.725	O2	C4	H6	111.068
O5	C4	H6	123.207	H7	O3	H8	107.774

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

using model chemistry: B3LYP/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
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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	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

	x	y	z	Total
	0.823	0.157	1.283	1.533
CHELPG
AIM
ESP

	x	y	z
x	5.120	-0.191	0.085
y	-0.191	4.758	0.026
z	0.085	0.026	2.962

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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