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	hartrees
Energy at 0K	-266.029850
Energy at 298.15K	-266.034545
Nuclear repulsion energy	69.737566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3738	80.44
2	A	3591	3555	36.20
3	A	3559	3523	332.97
4	A	2994	2964	15.90
5	A	1731	1714	351.76
6	A	1605	1589	90.84
7	A	1350	1337	2.95
8	A	1273	1260	13.86
9	A	1099	1088	233.23
10	A	1016	1006	4.99
11	A	684	677	127.34
12	A	615	609	42.89
13	A	513	508	91.06
14	A	349	345	136.48
15	A	162	160	9.50
16	A	94	93	108.32
17	A	64	63	1.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.749	0.347	-0.019
O2	-2.478	-0.306	-0.051
O3	0.155	0.856	-0.005
H4	-3.245	0.159	0.315
C5	0.728	-0.215	0.023
O6	2.066	-0.369	-0.002
H7	0.227	-1.197	0.073
H8	2.458	0.529	-0.047

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9793	1.9701	1.5446	2.5401	3.8809	2.5088	4.2105
O2	0.9793		2.8779	0.9690	3.2086	4.5445	2.8507	5.0061
O3	1.9701	2.8779		3.4847	1.2148	2.2697	2.0555	2.3267
H4	1.5446	0.9690	3.4847		4.0015	5.3462	3.7352	5.7262
C5	2.5401	3.2086	1.2148	4.0015		1.3464	1.1042	1.8839
O6	3.8809	4.5445	2.2697	5.3462	1.3464		2.0183	0.9807
H7	2.5088	2.8507	2.0555	3.7352	1.1042	2.0183		2.8234
H8	4.2105	5.0061	2.3267	5.7262	1.8839	0.9807	2.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.895	H1	O3	C5	103.228
O2	H1	O3	153.130	O3	C5	O6	124.717
O3	C5	H7	124.781	C5	O6	H8	107.056
O6	C5	H7	110.502

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBE_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	-0.432
4	H	0.000
5	C	0.043
6	O	-0.200
7	H	0.412
8	H	0.177

	x	y	z	Total
	1.835	0.778	0.602	2.082
CHELPG
AIM
ESP

	x	y	z
x	4.200	-0.232	-0.040
y	-0.232	3.989	-0.059
z	-0.040	-0.059	2.523

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)