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	hartrees
Energy at 0K	-266.020523
Energy at 298.15K	-266.023918
Nuclear repulsion energy	69.662320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3776	89.32
2	A	3697	3660	42.15
3	A	3621	3585	48.82
4	A	2991	2961	13.23
5	A	1769	1752	326.04
6	A	1592	1576	87.86
7	A	1355	1341	6.25
8	A	1239	1226	2.09
9	A	1065	1054	248.29
10	A	1012	1002	4.26
11	A	659	652	125.85
12	A	604	598	33.18
13	A	336	332	99.44
14	A	238	235	107.74
15	A	117	115	6.97
16	A	82	82	102.00
17	A	54	53	37.37
18	A	49	49	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	1.911	0.479	-0.008
O2	2.441	-0.333	-0.065
O3	-0.258	0.920	0.010
H4	3.289	-0.106	0.344
H5	-0.971	1.587	-0.060
C6	-0.862	-0.301	0.033
O7	-2.054	-0.471	-0.017
H8	-0.089	-1.086	0.104

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9716	2.2133	1.5384	3.0884	2.8807	4.0770	2.5415
O2	0.9716		2.9772	0.9684	3.9159	3.3051	4.4978	2.6449
O3	2.2133	2.9772		3.7082	0.9789	1.3625	2.2720	2.0161
H4	1.5384	0.9684	3.7082		4.6028	4.1678	5.3682	3.5255
H5	3.0884	3.9159	0.9789	4.6028		1.8931	2.3256	2.8202
C6	2.8807	3.3051	1.3625	4.1678	1.8931		1.2051	1.1050
O7	4.0770	4.4978	2.2720	5.3682	2.3256	1.2051		2.0633
H8	2.5415	2.6449	2.0161	3.5255	2.8202	1.1050	2.0633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.932	H1	O3	H5	148.153
H1	O3	C6	104.822	O2	H1	O3	134.609
O3	C6	O7	124.360	O3	C6	H8	109.139
H5	O3	C6	106.760	O7	C6	H8	126.501

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBE_cp_opt/6-311+G(3df,2pd)

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	-0.406
4	H	0.000
5	H	0.198
6	C	0.687
7	O	-0.552
8	H	0.074

	x	y	z	Total
	1.555	2.321	0.735	2.889
CHELPG
AIM
ESP

	x	y	z
x	4.148	0.367	-0.036
y	0.367	4.166	0.034
z	-0.036	0.034	2.468

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBE_cp_opt/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)