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	hartrees
Energy at 0K	-264.813206
Energy at 298.15K	-264.816777
Nuclear repulsion energy	71.185860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4266	3857	125.38
2	A	4140	3744	27.16
3	A	4113	3719	122.88
4	A	3330	3011	10.85
5	A	2002	1810	512.21
6	A	1732	1566	161.69
7	A	1540	1392	14.60
8	A	1403	1269	18.19
9	A	1256	1135	332.55
10	A	1196	1081	0.18
11	A	691	625	219.58
12	A	690	624	56.08
13	A	297	268	120.33
14	A	258	233	161.30
15	A	109	98	0.51
16	A	97	88	209.92
17	A	79	71	16.70
18	A	55	50	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	2.043	0.558	0.000
O2	2.405	-0.314	-0.000
O3	-0.328	0.943	-0.000
H4	3.345	-0.235	0.001
H5	-1.039	1.573	0.000
C6	-0.832	-0.287	-0.000
O7	-1.992	-0.523	0.000
H8	-0.041	-1.025	-0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9446	2.4019	1.5248	3.2443	2.9960	4.1767	2.6162
O2	0.9446		3.0091	0.9427	3.9274	3.2374	4.4022	2.5471
O3	2.4019	3.0091		3.8575	0.9493	1.3294	2.2177	1.9892
H4	1.5248	0.9427	3.8575		4.7420	4.1770	5.3443	3.4761
H5	3.2443	3.9274	0.9493	4.7420		1.8710	2.3022	2.7828
C6	2.9960	3.2374	1.3294	4.1770	1.8710		1.1837	1.0821
O7	4.1767	4.4022	2.2177	5.3443	2.3022	1.1837		2.0148
H8	2.6162	2.5471	1.9892	3.4761	2.7828	1.0821	2.0148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.796	H1	O3	H5	147.715
H1	O3	C6	103.028	O2	H1	O3	121.826
O3	C6	O7	123.775	O3	C6	H8	110.738
H5	O3	C6	109.257	O7	C6	H8	125.487

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

using model chemistry: HF_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	-0.534
4	H	0.000
5	H	0.386
6	C	0.546
7	O	-0.538
8	H	0.139

	x	y	z	Total
	2.647	2.604	0.002	3.713
CHELPG
AIM
ESP

	x	y	z
x	3.225	0.227	0.006
y	0.227	2.773	-0.003
z	0.006	-0.003	1.707

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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