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	hartrees
Energy at 0K	-265.926371
Energy at 298.15K	-265.931698
HF Energy	-265.926371
Nuclear repulsion energy	125.620655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3708	73.47
2	A	3598	3458	305.69
3	A	3197	3072	587.19
4	A	3111	2990	175.31
5	A	1834	1763	324.27
6	A	1731	1664	112.32
7	A	1520	1461	3.12
8	A	1420	1364	17.34
9	A	1280	1230	191.39
10	A	1093	1050	38.33
11	A	1019	979	115.97
12	A	778	748	306.92
13	A	707	680	48.13
14	A	414	398	94.22
15	A	344	331	78.81
16	A	282	271	45.50
17	A	232	223	13.38
18	A	214	206	16.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.440	0.942	-0.040
O2	-0.544	1.131	-0.002
O3	1.853	-0.010	-0.093
C4	-1.170	-0.028	0.017
O5	-0.647	-1.126	-0.001
H6	-2.259	0.111	0.054
H7	2.293	-0.067	0.766
H8	1.241	-0.776	-0.114

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0029	1.7044	1.8805	2.3362	2.8263	2.2578	1.8964
O2	1.0029		2.6563	1.3172	2.2590	1.9967	3.1733	2.6141
O3	1.7044	2.6563		3.0252	2.7391	4.1171	0.9663	0.9804
C4	1.8805	1.3172	3.0252		1.2164	1.0991	3.5428	2.5278
O5	2.3362	2.2590	2.7391	1.2164		2.0333	3.2169	1.9233
H6	2.8263	1.9967	4.1171	1.0991	2.0333		4.6108	3.6151
H7	2.2578	3.1733	0.9663	3.5428	3.2169	4.6108		1.5432
H8	1.8964	2.6141	0.9804	2.5278	1.9233	3.6151	1.5432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.523	H1	O3	H7	112.471
H1	O3	H8	85.368	O2	H1	O3	156.922
O2	C4	O5	126.111	O2	C4	H6	111.131
O5	C4	H6	122.758	H7	O3	H8	104.881

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.455
2	O	-0.559
3	O	-0.822
4	C	0.363
5	O	-0.464
6	H	0.170
7	H	0.419
8	H	0.438

	x	y	z	Total
	0.368	0.183	1.500	1.555
CHELPG
AIM
ESP

	x	y	z
x	4.327	-0.168	0.188
y	-0.168	3.719	-0.001
z	0.188	-0.001	2.053

<r²>	90.394
(<r²>)^1/2	9.508

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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