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	hartrees
Energy at 0K	-266.315022
Energy at 298.15K	-266.318366
Nuclear repulsion energy	70.131529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3773	105.09
2	A	3776	3663	34.84
3	A	3719	3608	67.47
4	A	3076	2983	12.03
5	A	1815	1760	362.75
6	A	1626	1577	107.74
7	A	1407	1365	7.03
8	A	1283	1244	3.03
9	A	1104	1071	276.37
10	A	1059	1027	2.09
11	A	659	639	140.65
12	A	628	609	34.19
13	A	318	308	60.73
14	A	261	253	132.25
15	A	119	116	2.58
16	A	58	56	20.66
17	A	53	51	27.09
18	A	16	16	103.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.919	0.488	-0.001
O2	2.420	-0.336	-0.013
O3	-0.257	0.913	0.002
H4	3.344	-0.085	0.068
H5	-0.953	1.589	-0.014
C6	-0.859	-0.301	0.008
O7	-2.044	-0.464	-0.004
H8	-0.099	-1.088	0.024

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9640	2.2174	1.5368	3.0757	2.8880	4.0761	2.5600
O2	0.9640		2.9539	0.9611	3.8830	3.2791	4.4658	2.6284
O3	2.2174	2.9539		3.7371	0.9700	1.3545	2.2559	2.0066
H4	1.5368	0.9611	3.7371		4.6115	4.2089	5.4018	3.5858
H5	3.0757	3.8830	0.9700	4.6115		1.8917	2.3248	2.8094
C6	2.8880	3.2791	1.3545	4.2089	1.8917		1.1964	1.0944
O7	4.0761	4.4658	2.2559	5.4018	2.3248	1.1964		2.0432
H8	2.5600	2.6284	2.0066	3.5858	2.8094	1.0944	2.0432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.934	H1	O3	H5	146.857
H1	O3	C6	105.337	O2	H1	O3	132.331
O3	C6	O7	124.228	O3	C6	H8	109.593
H5	O3	C6	107.793	O7	C6	H8	126.179

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.256
4	H	0.000
5	H	0.183
6	C	0.062
7	O	-0.467
8	H	0.478

	x	y	z	Total
	1.822	2.379	0.154	3.001
CHELPG
AIM
ESP

	x	y	z
x	3.931	0.247	0.005
y	0.247	3.763	-0.004
z	0.005	-0.004	2.417

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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