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	hartrees
Energy at 0K	-266.075602
Energy at 298.15K	-266.079536
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3744	60.83
2	A	3790	3630	16.68
3	A	3733	3576	58.94
4	A	3144	3012	10.94
5	A	1893	1813	320.65
6	A	1727	1654	76.78
7	A	1423	1363	11.34
8	A	1310	1255	8.65
9	A	1161	1112	263.77
10	A	1085	1039	1.57
11	A	703	674	162.61
12	A	629	603	54.59
13	A	470	450	259.54
14	A	228	218	123.69
15	A	161	154	83.63
16	A	138	132	0.43
17	A	112	107	8.93
18	A	83	80	10.00

Atom	x (Å)	y (Å)	z (Å)
H1	1.879	0.497	-0.197
O2	2.384	-0.319	-0.089
O3	-0.266	0.952	0.009
H4	2.727	-0.263	0.809
H5	-1.014	1.575	0.013
C6	-0.795	-0.288	-0.002
O7	-1.972	-0.516	0.007
H8	0.016	-1.024	-0.020

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9657	2.2024	1.5197	3.0936	2.7934	3.9866	2.4112
O2	0.9657		2.9409	0.9638	3.8909	3.1803	4.3612	2.4717
O3	2.2024	2.9409		3.3285	0.9726	1.3481	2.2500	1.9961
H4	1.5197	0.9638	3.3285		4.2430	3.6147	4.7737	2.9358
H5	3.0936	3.8909	0.9726	4.2430		1.8756	2.2995	2.7952
C6	2.7934	3.1803	1.3481	3.6147	1.8756		1.1986	1.0952
O7	3.9866	4.3612	2.2500	4.7737	2.2995	1.1986		2.0518
H8	2.4112	2.4717	1.9961	2.9358	2.7952	1.0952	2.0518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.926	H1	O3	H5	151.754
H1	O3	C6	101.022	O2	H1	O3	132.361
O3	C6	O7	124.031	O3	C6	H8	109.133
H5	O3	C6	106.719	O7	C6	H8	126.837

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.419
2	O	-0.810
3	O	-0.567
4	H	0.400
5	H	0.425
6	C	0.355
7	O	-0.414
8	H	0.194

	x	y	z	Total
	0.775	2.375	1.380	2.854
CHELPG
AIM
ESP

	x	y	z
x	4.176	0.042	0.202
y	0.042	3.492	-0.021
z	0.202	-0.021	2.124

<r²>	123.129
(<r²>)^1/2	11.096

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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