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	hartrees
Energy at 0K	-266.124713
Energy at 298.15K	-266.128398
HF Energy	-265.833644
Nuclear repulsion energy	116.725730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3760	86.52
2	A	3808	3653	28.11
3	A	3749	3597	71.13
4	A	3118	2991	10.87
5	A	1815	1742	308.58
6	A	1656	1589	59.86
7	A	1414	1357	9.02
8	A	1291	1238	2.44
9	A	1109	1064	271.09
10	A	1079	1035	2.75
11	A	672	645	138.93
12	A	629	603	41.09
13	A	407	390	184.15
14	A	207	198	93.83
15	A	151	145	74.46
16	A	126	121	9.98
17	A	79	76	21.38
18	A	61	58	18.13

Atom	x (Å)	y (Å)	z (Å)
H1	1.969	0.521	-0.104
O2	2.435	-0.319	-0.086
O3	-0.291	0.946	0.007
H4	3.043	-0.253	0.652
H5	-1.012	1.590	-0.006
C6	-0.836	-0.288	0.009
O7	-2.012	-0.514	0.003
H8	-0.040	-1.037	0.012

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9602	2.3023	1.5240	3.1690	2.9216	4.1155	2.5454
O2	0.9602		3.0062	0.9583	3.9411	3.2723	4.4526	2.5792
O3	2.3023	3.0062		3.6009	0.9670	1.3492	2.2576	1.9989
H4	1.5240	0.9583	3.6009		4.5027	3.9317	5.1034	3.2450
H5	3.1690	3.9411	0.9670	4.5027		1.8859	2.3292	2.8008
C6	2.9216	3.2723	1.3492	3.9317	1.8859		1.1981	1.0927
O7	4.1155	4.4526	2.2576	5.1034	2.3292	1.1981		2.0403
H8	2.5454	2.5792	1.9989	3.2450	2.8008	1.0927	2.0403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.199	H1	O3	H5	148.754
H1	O3	C6	103.167	O2	H1	O3	129.539
O3	C6	O7	124.708	O3	C6	H8	109.442
H5	O3	C6	107.879	O7	C6	H8	125.849

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.248
2	O	-0.472
3	O	-0.299
4	H	0.231
5	H	0.226
6	C	0.307
7	O	-0.331
8	H	0.090

	x	y	z
x	5.006	0.146	0.189
y	0.146	4.167	-0.031
z	0.189	-0.031	2.831

<r²>	126.076
(<r²>)^1/2	11.228

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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