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	hartrees
Energy at 0K	-265.926588
Energy at 298.15K	-265.930520
HF Energy	-265.704196
Nuclear repulsion energy	116.976735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3676	64.40
2	A	3750	3560	19.85
3	A	3688	3501	59.26
4	A	3174	3012	10.15
5	A	1842	1748	282.32
6	A	1738	1650	75.67
7	A	1427	1355	11.82
8	A	1306	1240	4.20
9	A	1132	1075	272.06
10	A	1082	1027	2.36
11	A	695	660	163.64
12	A	626	594	49.84
13	A	464	440	258.65
14	A	231	219	119.05
15	A	181	172	89.09
16	A	149	141	0.31
17	A	109	104	12.83
18	A	83	79	10.11

Atom	x (Å)	y (Å)	z (Å)
H1	1.845	0.487	-0.173
O2	2.373	-0.323	-0.094
O3	-0.243	0.950	0.010
H4	2.756	-0.266	0.793
H5	-0.986	1.585	-0.001
C6	-0.796	-0.293	0.005
O7	-1.985	-0.503	0.003
H8	0.004	-1.039	0.002

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9694	2.1474	1.5258	3.0416	2.7601	3.9597	2.3976
O2	0.9694		2.9113	0.9674	3.8637	3.1709	4.3622	2.4766
O3	2.1474	2.9113		3.3300	0.9768	1.3603	2.2678	2.0039
H4	1.5258	0.9674	3.3300		4.2494	3.6389	4.8118	2.9657
H5	3.0416	3.8637	0.9768	4.2494		1.8872	2.3144	2.8039
C6	2.7601	3.1709	1.3603	3.6389	1.8872		1.2066	1.0939
O7	3.9597	4.3622	2.2678	4.8118	2.3144	1.2066		2.0593
H8	2.3976	2.4766	2.0039	2.9657	2.8039	1.0939	2.0593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.957	H1	O3	H5	151.465
H1	O3	C6	101.418	O2	H1	O3	134.626
O3	C6	O7	124.015	O3	C6	H8	108.997
H5	O3	C6	106.544	O7	C6	H8	126.987

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

using model chemistry: B2PLYP/6-31G*

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	0.433
2	O	-0.836
3	O	-0.623
4	H	0.407
5	H	0.438
6	C	0.432
7	O	-0.455
8	H	0.203

	x	y	z
x	3.698	-0.083	0.320
y	-0.083	2.232	-0.534
z	0.320	-0.534	3.943

<r²>	123.114
(<r²>)^1/2	11.096

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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