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	hartrees
Energy at 0K	-266.167892
Energy at 298.15K	-266.160181
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3682	55.69
2	A	3718	3571	19.20
3	A	3669	3523	48.31
4	A	3123	2999	11.61
5	A	1856	1783	300.18
6	A	1721	1653	70.75
7	A	1415	1359	12.91
8	A	1296	1245	4.73
9	A	1128	1083	265.11
10	A	1076	1033	1.93
11	A	691	664	156.84
12	A	625	600	49.88
13	A	461	443	254.55
14	A	233	223	113.87
15	A	183	176	84.58
16	A	144	138	0.26
17	A	105	101	11.94
18	A	86	83	8.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.848	0.486	-0.176
O2	2.382	-0.321	-0.094
O3	-0.249	0.951	0.010
H4	2.732	-0.275	0.808
H5	-0.989	1.589	0.001
C6	-0.799	-0.292	0.003
O7	-1.983	-0.506	0.003
H8	0.007	-1.037	-0.002

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9709	2.1561	1.5262	3.0490	2.7657	3.9623	2.3961
O2	0.9709		2.9239	0.9690	3.8753	3.1831	4.3705	2.4826
O3	2.1561	2.9239		3.3205	0.9772	1.3591	2.2651	2.0036
H4	1.5262	0.9690	3.3205		4.2392	3.6223	4.7896	2.9435
H5	3.0490	3.8753	0.9772	4.2392		1.8905	2.3192	2.8079
C6	2.7657	3.1831	1.3591	3.6223	1.8905		1.2032	1.0974
O7	3.9623	4.3705	2.2651	4.7896	2.3192	1.2032		2.0597
H8	2.3961	2.4826	2.0036	2.9435	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: B3LYP_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
	0.696	2.294	1.402	2.777
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>	123.354
(<r²>)^1/2	11.106

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

using model chemistry: B3LYP_cp/6-31G*

States and conformations

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