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	hartrees
Energy at 0K	-264.821833
Energy at 298.15K	-264.826258
Nuclear repulsion energy	9.301516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4254	3846	158.21
2	A	4101	3708	92.64
3	A	3952	3573	423.27
4	A	3293	2977	58.19
5	A	1974	1785	512.06
6	A	1730	1564	204.10
7	A	1548	1400	6.75
8	A	1483	1341	32.03
9	A	1323	1197	301.38
10	A	1198	1083	0.28
11	A	855	773	226.18
12	A	732	662	57.06
13	A	479	434	138.68
14	A	356	322	108.87
15	A	180	163	24.84
16	A	169	153	1.71
17	A	155	140	65.96
18	A	111	100	168.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	1.020	0.007
O2	-0.665	1.109	0.006
O3	1.982	0.034	-0.052
C4	-1.243	-0.067	0.003
O5	-0.678	-1.115	0.004
H6	-2.323	0.027	-0.000
H7	2.843	-0.063	0.321
H8	1.536	-0.802	-0.012

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9574	1.9614	1.8769	2.3437	2.7929	2.7924	2.2079
O2	0.9574		2.8582	1.3095	2.2244	1.9790	3.7118	2.9145
O3	1.9614	2.8582		3.2269	2.8985	4.3054	0.9425	0.9480
C4	1.8769	1.3095	3.2269		1.1912	1.0842	4.0976	2.8738
O5	2.3437	2.2244	2.8985	1.1912		2.0028	3.6883	2.2359
H6	2.7929	1.9790	4.3054	1.0842	2.0028		5.1761	3.9464
H7	2.7924	3.7118	0.9425	4.0976	3.6883	5.1761		1.5378
H8	2.2079	2.9145	0.9480	2.8738	2.2359	3.9464	1.5378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.824	H1	O3	H7	145.929
H1	O3	H8	91.988	O2	H1	O3	155.076
O2	C4	O5	125.556	O2	C4	H6	111.184
O5	C4	H6	123.260	H7	O3	H8	108.870

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.735
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.367
8	H	0.368

	x	y	z	Total
	0.890	0.105	0.804	1.204
CHELPG
AIM
ESP

	x	y	z
x	0.926	0.098	0.106
y	0.098	0.890	0.037
z	0.106	0.037	0.880

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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