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	hartrees
Energy at 0K	-266.168084
Energy at 298.15K	-266.171468
HF Energy	-266.168084
Nuclear repulsion energy	114.720140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3765	84.90
2	A	3708	3651	27.90
3	A	3641	3586	45.56
4	A	3015	2969	19.54
5	A	1766	1739	334.03
6	A	1617	1592	85.68
7	A	1386	1364	5.88
8	A	1254	1235	1.08
9	A	1057	1041	258.07
10	A	1022	1006	3.76
11	A	657	647	125.40
12	A	609	600	30.38
13	A	320	315	95.26
14	A	228	225	94.50
15	A	109	108	5.26
16	A	85	84	66.84
17	A	64	63	63.08
18	A	44	43	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	1.961	0.475	-0.003
O2	2.494	-0.330	-0.061
O3	-0.282	0.923	0.006
H4	3.338	-0.099	0.343
H5	-0.990	1.589	-0.049
C6	-0.884	-0.302	0.027
O7	-2.074	-0.477	-0.012
H8	-0.111	-1.082	0.084

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9669	2.2869	1.5317	3.1542	2.9492	4.1451	2.5934
O2	0.9669		3.0457	0.9644	3.9769	3.3791	4.5699	2.7155
O3	2.2869	3.0457		3.7764	0.9737	1.3644	2.2735	2.0133
H4	1.5317	0.9644	3.7764		4.6619	4.2390	5.4365	3.5963
H5	3.1542	3.9769	0.9737	4.6619		1.8947	2.3328	2.8146
C6	2.9492	3.3791	1.3644	4.2390	1.8947		1.2028	1.0998
O7	4.1451	4.5699	2.2735	5.4365	2.3328	1.2028		2.0555
H8	2.5934	2.7155	2.0133	3.5963	2.8146	1.0998	2.0555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.949	H1	O3	H5	147.860
H1	O3	C6	104.915	O2	H1	O3	134.716
O3	C6	O7	124.527	O3	C6	H8	109.102
H5	O3	C6	107.073	O7	C6	H8	126.371

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

using model chemistry: B97D3/aug-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	0.239
2	O	-0.366
3	O	-0.192
4	H	0.143
5	H	0.128
6	C	0.143
7	O	-0.504
8	H	0.410

	x	y	z	Total
	1.551	2.285	0.711	2.852
CHELPG
AIM
ESP

	x	y	z
x	6.148	0.276	0.073
y	0.276	5.206	-0.042
z	0.073	-0.042	3.846

<r²>	134.514
(<r²>)^1/2	11.598

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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