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	hartrees
Energy at 0K	-264.944742
Energy at 298.15K	-264.949351
Nuclear repulsion energy	120.703233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3730	46.73
2	A	3556	3522	25.40
3	A	3495	3462	234.16
4	A	3002	2973	12.10
5	A	1782	1765	326.39
6	A	1661	1645	86.38
7	A	1331	1319	11.73
8	A	1308	1295	10.99
9	A	1154	1143	177.19
10	A	1059	1049	6.72
11	A	753	746	170.88
12	A	735	728	369.49
13	A	625	619	125.97
14	A	344	341	107.68
15	A	252	250	57.93
16	A	224	222	63.66
17	A	145	144	31.02
18	A	119	118	34.52

Atom	x (Å)	y (Å)	z (Å)
H1	-1.615	0.463	-0.124
O2	-2.221	-0.312	-0.090
O3	0.168	0.975	0.004
H4	-2.677	-0.268	0.765
C5	0.584	-0.160	-0.008
O6	1.865	-0.482	0.013
H7	-0.082	-1.046	-0.036
H8	2.378	0.358	0.034

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9843	1.8589	1.5657	2.2881	3.6083	2.1531	3.9974
O2	0.9843		2.7149	0.9700	2.8101	4.0910	2.2626	4.6493
O3	1.8589	2.7149		3.1960	1.2096	2.2369	2.0374	2.2953
H4	1.5657	0.9700	3.1960		3.3525	4.6086	2.8251	5.1456
C5	2.2881	2.8101	1.2096	3.3525		1.3211	1.1084	1.8683
O6	3.6083	4.0910	2.2369	4.6086	1.3211		2.0277	0.9840
H7	2.1531	2.2626	2.0374	2.8251	1.1084	2.0277		2.8334
H8	3.9974	4.6493	2.2953	5.1456	1.8683	0.9840	2.8334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.483	H1	O3	C5	94.038
O2	H1	O3	143.630	O3	C5	O6	124.172
O3	C5	H7	122.971	C5	O6	H8	107.381
O6	C5	H7	112.857

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

using model chemistry: SVWN/6-311G*

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	0.416
2	O	-0.824
3	O	-0.325
4	H	0.407
5	C	0.100
6	O	-0.418
7	H	0.245
8	H	0.399

	x	y	z	Total
	1.920	0.567	1.636	2.585
CHELPG
AIM
ESP

	x	y	z
x	5.113	-0.079	-0.203
y	-0.079	3.711	-0.016
z	-0.203	-0.016	2.293

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G*

States and conformations

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