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	hartrees
Energy at 0K	-266.163295
Energy at 298.15K	-266.166998
HF Energy	-266.163295
Nuclear repulsion energy	115.835432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3781	87.17
2	A	3654	3607	23.49
3	A	3641	3594	278.39
4	A	3013	2974	21.27
5	A	1745	1722	361.11
6	A	1629	1608	82.72
7	A	1377	1359	3.17
8	A	1281	1264	9.29
9	A	1100	1086	248.22
10	A	1030	1017	3.57
11	A	683	674	131.20
12	A	623	615	41.34
13	A	501	494	110.00
14	A	329	325	128.65
15	A	154	152	8.12
16	A	56	55	15.82
17	A	49	48	4.42
18	A	46	45	107.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.782	0.335	-0.029
O2	-2.516	-0.301	-0.056
O3	0.173	0.854	-0.005
H4	-3.257	0.158	0.353
C5	0.742	-0.212	0.025
O6	2.077	-0.371	-0.002
H7	0.242	-1.190	0.079
H8	2.475	0.516	-0.052

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9714	2.0225	1.5341	2.5826	3.9228	2.5357	4.2610
O2	0.9714		2.9268	0.9629	3.2601	4.5940	2.9007	5.0578
O3	2.0225	2.9268		3.5179	1.2088	2.2642	2.0470	2.3276
H4	1.5341	0.9629	3.5179		4.0291	5.3719	3.7593	5.7577
C5	2.5826	3.2601	1.2088	4.0291		1.3450	1.0998	1.8819
O6	3.9228	4.5940	2.2642	5.3719	1.3450		2.0117	0.9736
H7	2.5357	2.9007	2.0470	3.7593	1.0998	2.0117		2.8139
H8	4.2610	5.0578	2.3276	5.7577	1.8819	0.9736	2.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.389	H1	O3	C5	100.145
O2	H1	O3	143.644	O3	C5	O6	125.396
O3	C5	H7	124.211	C5	O6	H8	108.243
O6	C5	H7	110.393

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.310
2	O	-0.528
3	O	-0.587
4	H	0.209
5	C	0.649
6	O	-0.426
7	H	0.144
8	H	0.229

	x	y	z	Total
	1.800	0.773	0.685	2.075
CHELPG
AIM
ESP

	x	y	z
x	6.189	-0.254	-0.043
y	-0.254	4.807	-0.056
z	-0.043	-0.056	3.602

<r²>	133.037
(<r²>)^1/2	11.534

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)