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	hartrees
Energy at 0K	-266.167885
Energy at 298.15K	-266.160146
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3672	55.49
2	A	3717	3561	19.22
3	A	3667	3513	48.23
4	A	3123	2991	11.58
5	A	1856	1778	300.26
6	A	1721	1649	70.77
7	A	1415	1356	12.84
8	A	1296	1242	4.72
9	A	1128	1081	264.90
10	A	1076	1030	1.92
11	A	690	661	156.91
12	A	625	599	49.96
13	A	461	442	255.18
14	A	229	219	112.24
15	A	180	173	84.45
16	A	143	137	0.24
17	A	104	100	12.03
18	A	82	78	9.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.849	0.487	-0.176
O2	2.382	-0.321	-0.095
O3	-0.249	0.951	0.010
H4	2.730	-0.276	0.809
H5	-0.989	1.589	0.002
C6	-0.799	-0.292	0.003
O7	-1.983	-0.506	0.003
H8	0.007	-1.036	-0.002

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9709	2.1568	1.5261	3.0496	2.7662	3.9628	2.3964
O2	0.9709		2.9243	0.9690	3.8757	3.1834	4.3708	2.4827
O3	2.1568	2.9243		3.3196	0.9772	1.3591	2.2651	2.0035
H4	1.5261	0.9690	3.3196		4.2383	3.6206	4.7878	2.9415
H5	3.0496	3.8757	0.9772	4.2383		1.8905	2.3192	2.8079
C6	2.7662	3.1834	1.3591	3.6206	1.8905		1.2032	1.0974
O7	3.9628	4.3708	2.2651	4.7878	2.3192	1.2032		2.0597
H8	2.3964	2.4827	2.0035	2.9415	2.8079	1.0974	2.0597

Number	Element	Mulliken
1	H	0.408
2	O	-0.790
3	O	-0.550
4	H	0.388
5	H	0.411
6	C	0.358
7	O	-0.403
8	H	0.179

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

using model chemistry: B3LYPultrafine_cp/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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	x	y	z	Total
	0.693	2.293	1.403	2.776
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	123.364
(<r²>)^1/2	11.107

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

using model chemistry: B3LYPultrafine_cp/6-31G*

States and conformations

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