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	hartrees
Energy at 0K	-266.181962
Energy at 298.15K	-266.175550
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3644	62.77
2	A	3568	3426	259.34
3	A	3192	3065	562.47
4	A	3087	2964	146.13
5	A	1803	1731	301.74
6	A	1722	1654	112.78
7	A	1505	1445	1.75
8	A	1413	1357	14.24
9	A	1249	1200	193.68
10	A	1080	1037	29.52
11	A	997	957	120.17
12	A	760	730	287.49
13	A	695	668	52.13
14	A	405	389	92.60
15	A	335	321	75.54
16	A	268	257	43.78
17	A	218	209	17.00
18	A	210	202	12.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.435	0.949	-0.040
O2	-0.550	1.136	-0.002
O3	1.879	-0.011	-0.093
C4	-1.182	-0.029	0.017
O5	-0.659	-1.131	-0.001
H6	-2.271	0.115	0.054
H7	2.312	-0.067	0.773
H8	1.268	-0.780	-0.116

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0034	1.7352	1.8905	2.3503	2.8332	2.2844	1.9209
O2	1.0034		2.6881	1.3255	2.2695	2.0019	3.2004	2.6440
O3	1.7352	2.6881		3.0629	2.7753	4.1546	0.9700	0.9822
C4	1.8905	1.3255	3.0629		1.2196	1.0993	3.5751	2.5659
O5	2.3503	2.2695	2.7753	1.2196		2.0380	3.2494	1.9620
H6	2.8332	2.0019	4.1546	1.0993	2.0380		4.6429	3.6545
H7	2.2844	3.2004	0.9700	3.5751	3.2494	4.6429		1.5459
H8	1.9209	2.6440	0.9822	2.5659	1.9620	3.6545	1.5459

Number	Element	Mulliken
1	H	0.439
2	O	-0.545
3	O	-0.791
4	C	0.374
5	O	-0.452
6	H	0.149
7	H	0.404
8	H	0.423

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

using model chemistry: B3LYP_cp/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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	x	y	z	Total
	0.363	0.170	1.478	1.532
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>	91.971
(<r²>)^1/2	9.590

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

using model chemistry: B3LYP_cp/6-31G*

States and conformations

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