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	hartrees
Energy at 0K	-264.618109
Energy at 298.15K	-264.622833
HF Energy	-264.618109
Nuclear repulsion energy	119.132246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3483	27.37
2	A	3578	3391	31.15
3	A	3496	3314	96.64
4	A	3197	3030	6.99
5	A	1749	1658	220.98
6	A	1727	1637	74.86
7	A	1388	1315	7.14
8	A	1365	1293	13.79
9	A	1162	1101	8.25
10	A	1123	1064	201.62
11	A	705	668	238.31
12	A	704	667	383.66
13	A	626	593	194.04
14	A	349	331	115.25
15	A	298	283	116.56
16	A	229	217	0.05
17	A	158	150	34.12
18	A	145	138	9.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.781	0.466	-0.116
O2	-2.375	-0.315	-0.092
O3	0.212	0.990	0.005
H4	-2.928	-0.246	0.714
C5	0.642	-0.152	0.007
O6	1.950	-0.494	0.006
H7	0.010	-1.041	0.009
H8	2.546	0.293	-0.001

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9817	2.0643	1.5846	2.5030	3.8545	2.3432	4.3319
O2	0.9817		2.8994	0.9801	3.0227	4.3300	2.4945	4.9594
O3	2.0643	2.8994		3.4485	1.2200	2.2856	2.0406	2.4358
H4	1.5846	0.9801	3.4485		3.6405	4.9359	3.1242	5.5471
C5	2.5030	3.0227	1.2200	3.6405		1.3526	1.0904	1.9558
O6	3.8545	4.3300	2.2856	4.9359	1.3526		2.0160	0.9874
H7	2.3432	2.4945	2.0406	3.1242	1.0904	2.0160		2.8657
H8	4.3319	4.9594	2.4358	5.5471	1.9558	0.9874	2.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.749	H1	O3	C5	95.871
O2	H1	O3	141.719	O3	C5	O6	125.274
O3	C5	H7	123.968	C5	O6	H8	112.458
O6	C5	H7	110.758

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

using model chemistry: wB97X-D/3-21G*

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	0.362
2	O	-0.700
3	O	-0.500
4	H	0.339
5	C	0.411
6	O	-0.562
7	H	0.263
8	H	0.387

	x	y	z	Total
	1.665	0.660	1.639	2.428
CHELPG
AIM
ESP

	x	y	z
x	3.861	-0.031	-0.271
y	-0.031	2.922	-0.020
z	-0.271	-0.020	1.545

<r²>	113.011
(<r²>)^1/2	10.631

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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