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	hartrees
Energy at 0K	-264.907536
Energy at 298.15K	-264.911304
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.550619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4236	3849	147.73
2	A	4109	3734	24.54
3	A	4106	3730	211.94
4	A	3264	2965	19.91
5	A	1971	1791	499.77
6	A	1759	1598	123.48
7	A	1540	1399	11.60
8	A	1426	1296	28.88
9	A	1269	1153	304.14
10	A	1204	1094	0.13
11	A	702	638	64.87
12	A	702	638	183.12
13	A	457	415	100.67
14	A	329	299	153.80
15	A	145	131	6.94
16	A	64	58	20.12
17	A	50	45	21.53
18	A	42	38	125.90

Atom	x (Å)	y (Å)	z (Å)
H1	-1.860	0.395	-0.007
O2	-2.500	-0.298	-0.011
O3	0.223	0.864	0.001
H4	-3.344	0.107	0.053
C5	0.739	-0.197	0.008
O6	2.037	-0.394	-0.003
H7	0.198	-1.136	0.024
H8	2.484	0.440	-0.018

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9437	2.1353	1.5134	2.6658	3.9763	2.5646	4.3443
O2	0.9437		2.9610	0.9389	3.2408	4.5383	2.8247	5.0385
O3	2.1353	2.9610		3.6475	1.1800	2.2074	1.9999	2.3004
H4	1.5134	0.9389	3.6475		4.0952	5.4052	3.7537	5.8385
C5	2.6658	3.2408	1.1800	4.0952		1.3129	1.0836	1.8578
O6	3.9763	4.5383	2.2074	5.4052	1.3129		1.9839	0.9459
H7	2.5646	2.8247	1.9999	3.7537	1.0836	1.9839		2.7771
H8	4.3443	5.0385	2.3004	5.8385	1.8578	0.9459	2.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.004	H1	O3	C5	103.244
O2	H1	O3	145.391	O3	C5	O6	124.530
O3	C5	H7	124.080	C5	O6	H8	109.593
O6	C5	H7	111.390

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

using model chemistry: HF/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	0.304
2	O	-0.513
3	O	-0.761
4	H	0.209
5	C	0.938
6	O	-0.577
7	H	0.172
8	H	0.228

	x	y	z	Total
	1.233	0.633	0.119	1.391
CHELPG
AIM
ESP

	x	y	z
x	4.774	-0.213	-0.015
y	-0.213	4.084	-0.008
z	-0.015	-0.008	3.028

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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