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	hartrees
Energy at 0K	-266.220489
Energy at 298.15K	-266.224593
HF Energy	-266.220489
Nuclear repulsion energy	117.860311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3956	3782	75.24
2	A	3805	3638	46.40
3	A	3792	3625	189.47
4	A	3105	2969	15.65
5	A	1832	1752	386.29
6	A	1665	1592	56.73
7	A	1411	1349	5.30
8	A	1340	1281	23.83
9	A	1174	1122	236.46
10	A	1095	1047	1.71
11	A	701	670	144.56
12	A	651	623	34.63
13	A	543	519	273.53
14	A	285	272	84.15
15	A	178	170	98.11
16	A	153	146	4.77
17	A	97	92	11.16
18	A	85	81	15.32

Atom	x (Å)	y (Å)	z (Å)
H1	-1.826	0.449	-0.086
O2	-2.440	-0.290	-0.097
O3	0.227	0.938	0.004
H4	-2.941	-0.211	0.713
C5	0.683	-0.171	0.013
O6	1.979	-0.460	0.002
H7	0.076	-1.083	0.034
H8	2.471	0.369	-0.018

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9614	2.1117	1.5229	2.5858	3.9133	2.4454	4.2983
O2	0.9614		2.9378	0.9557	3.1271	4.4240	2.6418	4.9561
O3	2.1117	2.9378		3.4437	1.1992	2.2422	2.0267	2.3157
H4	1.5229	0.9557	3.4437		3.6913	4.9781	3.2139	5.4925
C5	2.5858	3.1271	1.1992	3.6913		1.3286	1.0952	1.8686
O6	3.9133	4.4240	2.2422	4.9781	1.3286		2.0024	0.9645
H7	2.4454	2.6418	2.0267	3.2139	1.0952	2.0024		2.8010
H8	4.2983	4.9561	2.3157	5.4925	1.8686	0.9645	2.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.198	H1	O3	C5	98.964
O2	H1	O3	143.102	O3	C5	O6	124.924
O3	C5	H7	124.035	C5	O6	H8	108.098
O6	C5	H7	111.041

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

using model chemistry: wB97X-D/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	0.242
2	O	-0.455
3	O	-0.333
4	H	0.206
5	C	0.276
6	O	-0.226
7	H	0.077
8	H	0.213

	x	y	z	Total
	1.985	0.196	1.353	2.410
CHELPG
AIM
ESP

	x	y	z
x	5.044	-0.142	-0.124
y	-0.142	4.074	0.020
z	-0.124	0.020	2.873

<r²>	124.644
(<r²>)^1/2	11.164

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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