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	hartrees
Energy at 0K	-265.928563
Energy at 298.15K	-265.931957
Nuclear repulsion energy	69.276688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3783	80.98
2	A'	3688	3645	29.42
3	A'	3617	3576	46.97
4	A'	3031	2996	7.68
5	A'	1768	1748	336.23
6	A'	1570	1552	130.09
7	A'	1358	1342	8.10
8	A'	1229	1215	5.25
9	A'	1073	1061	259.30
10	A'	597	591	34.46
11	A'	272	269	173.44
12	A'	126	125	1.36
13	A'	73	72	15.41
14	A"	1008	997	7.05
15	A"	664	656	151.19
16	A"	319	315	86.33
17	A"	63	62	98.04
18	A"	30	30	91.84

Atom	x (Å)	y (Å)
H1	0.154	-1.996
O2	1.122	-2.115
O3	-0.981	-0.078
H4	1.273	-3.076
H5	-1.840	0.399
C6	0.000	0.876
O7	-0.214	2.073
H8	0.990	0.382

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9754	2.2287	1.5550	3.1167	2.8764	4.0855	2.5209
O2	0.9754		2.9278	0.9720	3.8854	3.1948	4.3958	2.5007
O3	2.2287	2.9278		3.7505	0.9832	1.3679	2.2832	2.0234
H4	1.5550	0.9720	3.7505		4.6655	4.1516	5.3586	3.4690
H5	3.1167	3.8854	0.9832	4.6655		1.9012	2.3342	2.8304
C6	2.8764	3.1948	1.3679	4.1516	1.9012		1.2156	1.1064
O7	4.0855	4.3958	2.2832	5.3586	2.3342	1.2156		2.0753
H8	2.5209	2.5007	2.0234	3.4690	2.8304	1.1064	2.0753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.974	H1	O3	H5	149.596
H1	O3	C6	103.616	O2	H1	O3	127.603
O3	C6	O7	124.094	O3	C6	H8	109.267
H5	O3	C6	106.788	O7	C6	H8	126.640

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

using model chemistry: PBEPBE_cp_opt/6-31+G**

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	-0.358
4	H	0.000
5	H	0.353
6	C	0.241
7	O	-0.388
8	H	0.152

	x	y	z	Total
	-1.772	-2.766	0.000	3.285
CHELPG
AIM
ESP

	x	y	z
x	3.452	0.177	0.000
y	0.177	4.125	0.000
z	0.000	0.000	2.032

<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/6-31+G**

States and conformations

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