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	hartrees
Energy at 0K	-266.107258
Energy at 298.15K	-266.112442
HF Energy	-266.107258
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3695	79.14
2	A	3681	3492	225.62
3	A	3331	3159	602.38
4	A	3119	2958	99.44
5	A	1848	1753	340.57
6	A	1736	1646	107.71
7	A	1511	1434	2.68
8	A	1435	1361	17.67
9	A	1280	1214	207.19
10	A	1084	1028	22.54
11	A	999	947	140.87
12	A	747	709	231.61
13	A	690	655	128.49
14	A	402	381	98.91
15	A	318	302	70.87
16	A	278	264	47.67
17	A	224	213	13.37
18	A	195	185	17.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.354	0.988	0.039
O2	-0.627	1.122	0.014
O3	1.839	0.067	-0.075
C4	-1.169	-0.082	-0.005
O5	-0.565	-1.134	0.025
H6	-2.263	-0.016	-0.046
H7	2.422	-0.204	0.642
H8	1.319	-0.717	-0.321

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9906	1.7512	1.8614	2.3122	2.8043	2.4617	1.9915
O2	0.9906		2.6843	1.3208	2.2575	1.9943	3.3838	2.6986
O3	1.7512	2.6843		3.0127	2.6893	4.1034	0.9625	0.9729
C4	1.8614	1.3208	3.0127		1.2136	1.0970	3.6508	2.5868
O5	2.3122	2.2575	2.6893	1.2136		2.0344	3.1888	1.9600
H6	2.8043	1.9943	4.1034	1.0970	2.0344		4.7392	3.6601
H7	2.4617	3.3838	0.9625	3.6508	3.1888	4.7392		1.5522
H8	1.9915	2.6986	0.9729	2.5868	1.9600	3.6601	1.5522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.403	H1	O3	H7	127.813
H1	O3	H8	89.208	O2	H1	O3	155.505
O2	C4	O5	125.880	O2	C4	H6	110.802
O5	C4	H6	123.317	H7	O3	H8	106.645

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

using model chemistry: wB97X-D/6-31G*

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	0.459
2	O	-0.568
3	O	-0.825
4	C	0.374
5	O	-0.471
6	H	0.171
7	H	0.420
8	H	0.439

	x	y	z	Total
	0.331	0.159	1.499	1.544
CHELPG
AIM
ESP

	x	y	z
x	4.195	-0.162	0.170
y	-0.162	3.698	0.005
z	0.170	0.005	2.043

<r²>	91.934
(<r²>)^1/2	9.588

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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