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	hartrees
Energy at 0K	-266.325958
Energy at 298.15K	-266.330815
Nuclear repulsion energy	9.093758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3746	91.02
2	A	3639	3530	249.67
3	A	3333	3233	588.21
4	A	3049	2957	72.65
5	A	1767	1714	332.41
6	A	1622	1574	127.06
7	A	1449	1406	1.89
8	A	1386	1344	16.47
9	A	1209	1173	223.79
10	A	1068	1036	6.81
11	A	918	891	116.43
12	A	698	677	41.96
13	A	607	589	151.26
14	A	368	357	67.33
15	A	270	262	97.28
16	A	216	210	28.35
17	A	189	183	40.77
18	A	168	163	13.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.399	0.968	0.002
O2	-0.577	1.131	0.007
O3	1.899	-0.000	-0.090
C4	-1.203	-0.039	0.008
O5	-0.671	-1.126	0.004
H6	-2.290	0.098	0.013
H7	2.568	-0.086	0.597
H8	1.327	-0.784	-0.026

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9899	1.7877	1.8916	2.3510	2.8257	2.4830	1.9827
O2	0.9899		2.7244	1.3261	2.2585	1.9994	3.4231	2.7008
O3	1.7877	2.7244		3.1038	2.8076	4.1915	0.9616	0.9730
C4	1.8916	1.3261	3.1038		1.2101	1.0957	3.8162	2.6374
O5	2.3510	2.2585	2.8076	1.2101		2.0297	3.4527	2.0271
H6	2.8257	1.9994	4.1915	1.0957	2.0297		4.8957	3.7231
H7	2.4830	3.4231	0.9616	3.8162	3.4527	4.8957		1.5541
H8	1.9827	2.7008	0.9730	2.6374	2.0271	3.7231	1.5541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.648	H1	O3	H7	126.487
H1	O3	H8	86.510	O2	H1	O3	156.523
O2	C4	O5	125.804	O2	C4	H6	110.931
O5	C4	H6	123.265	H7	O3	H8	106.890

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

using model chemistry: B3LYPultrafine_cp_opt/aug-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	0.000
2	O	0.000
3	O	-0.365
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.176
8	H	0.189

	x	y	z	Total
	0.586	0.287	1.192	1.359
CHELPG
AIM
ESP

	x	y	z
x	1.492	0.053	0.045
y	0.053	1.464	0.001
z	0.045	0.001	1.442

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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