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	hartrees
Energy at 0K	-266.029813
Energy at 298.15K	-266.033996
HF Energy	-266.029813
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3665	54.42
2	A	3586	3516	95.32
3	A	3569	3499	42.89
4	A	3061	3001	21.17
5	A	1765	1731	312.22
6	A	1717	1684	64.78
7	A	1379	1352	2.88
8	A	1306	1281	6.97
9	A	1122	1100	209.93
10	A	1049	1029	3.65
11	A	717	703	143.93
12	A	630	617	68.44
13	A	601	589	311.88
14	A	264	258	86.75
15	A	224	220	96.09
16	A	167	164	1.27
17	A	105	103	15.32
18	A	95	94	7.09

Atom	x (Å)	y (Å)	z (Å)
H1	-1.771	0.429	-0.164
O2	-2.420	-0.299	-0.091
O3	0.211	0.969	0.004
H4	-2.703	-0.243	0.838
C5	0.654	-0.167	-0.009
O6	1.967	-0.479	0.010
H7	0.037	-1.079	-0.039
H8	2.455	0.373	0.032

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9783	2.0612	1.5238	2.5017	3.8503	2.3576	4.2306
O2	0.9783		2.9226	0.9722	3.0782	4.3919	2.5789	4.9227
O3	2.0612	2.9226		3.2637	1.2189	2.2757	2.0554	2.3216
H4	1.5238	0.9722	3.2637		3.4625	4.7477	2.9958	5.2559
C5	2.5017	3.0782	1.2189	3.4625		1.3496	1.1013	1.8804
O6	3.8503	4.3919	2.2757	4.7477	1.3496		2.0210	0.9822
H7	2.3576	2.5789	2.0554	2.9958	1.1013	2.0210		2.8207
H8	4.2306	4.9227	2.3216	5.2559	1.8804	0.9822	2.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.236	H1	O3	C5	98.667
O2	H1	O3	143.125	O3	C5	O6	125.675
O3	C5	H7	124.260	C5	O6	H8	107.402
O6	C5	H7	110.065

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	H	0.404
2	O	-0.793
3	O	-0.419
4	H	0.376
5	C	0.342
6	O	-0.493
7	H	0.179
8	H	0.405

	x	y	z	Total
	2.142	0.397	1.437	2.610
CHELPG
AIM
ESP

	x	y	z
x	4.743	-0.062	-0.166
y	-0.062	3.531	0.015
z	-0.166	0.015	2.203

<r²>	124.227
(<r²>)^1/2	11.146

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

using model chemistry: B97D3/6-31G*

States and conformations

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